Benzaldehyde

  • GreenMolBD CID : 36
  • Molecular Formula : C7H6O
  • Molecular Weight : 106.124
  • Exact Molecular Mass : 106.042
  • IUPAC Name : benzaldehyde
  • InChI : InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
  • InChI Key : HUMNYLRZRPPJDN-UHFFFAOYSA-N
  • Canonical SMILES : C1=CC=C(C=C1)C=O
  • Isomeric SMILES : c1ccc(cc1)C=O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).

1.2. Taxonomy Tree

1.3. Alternative Parent

Benzaldehydes; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic homomonocyclic compounds

1.5. Substituents

Benzoyl; Benzaldehyde; Aryl-aldehyde; Organic oxygen compound; Organic oxide; Hydrocarbon derivative; Organooxygen compound; Aldehyde; Aromatic homomonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.4991 17.07 0 1 8 1 6 6 3.18295 154.478 121.147 0.686985

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-11.315212 2.58 -5.188 -9.93493 -0.4406 4.747

4. Compound Reactivity

DLP nRFG nLMR
4 0 0

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Non-Toxic 1.38111 2344.06 0.247288 Moderate Strong Moderate Degradable 0.0131875 5.04988

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
benzaldehyde
100-52-7
Benzoic aldehyde
Benzenecarbonal
Phenylmethanal
Benzenecarboxaldehyde
Artificial almond oil
Benzenemethylal
Benzaldehyde FFC
Benzene carbaldehyde
Oil Of bitter almond
Benzene carboxaldehyde
Almond artificial essential oil
benzanoaldehyde
Benzylaldehyde
Benzoyl hydride
Caswell No. 076
Synthetic oil of bitter almond
Artificial essential oil of almond
NCI-C56133
benzaldehyd
Benzaldehyde (natural)
Benzadehyde
Benzyaldehyde
FEMA No. 2127
Phenylformaldehyde
NSC 7917
Artificial bitter almond oil
UNII-TA269SD04T
Bitter almond oil, synthetic
Ethereal oil of bitter almonds
Benzoic acid aldehyde
CCRIS 2376
HSDB 388
EINECS 202-860-4
UN1990
EPA Pesticide Chemical Code 008601
Phenylmethanone
CHEMBL15972
AI3-09931
CHEBI:17169
HUMNYLRZRPPJDN-UHFFFAOYSA-N
Phenylmethanal benzenecarboxaldehyde
MFCD00003299
NCGC00091819-01
NCGC00091819-02
DSSTox_CID_134
DSSTox_RID_79432
DSSTox_GSID_39241
Benzaldhyde
BDBM50139371
CAS-100-52-7
Benzaldehyde [USAN]
benzaidehyde
benzaldehvde
benzaldehye
benzaldeyde
Bitter almond
Benzene methylal
Aromatic aldehyde
Ben zoyl hydride
(phenyl)methanone
PhCHO
HBX
Benzaldehyde (NF)
Benzaldehyde Natural
Natural Benzaldehyde
2vj1
WLN: VHR
SCHEMBL573
bitter almond oil synthetic
AC1L18SM
AC1Q6PV7
ACMC-1C91Y
ghl.PD_Mitscher_leg0.170
KSC176K2J
Benzaldehyde, 98% 250g
Benzaldehyde, AR, >=99%
Benzaldehyde, LR, >=99%
BIDD:ER0249
PENTADEOTERO BENZALDEHYDE
TA269SD04T
DTXSID8039241
BDBM60953
Benzaldehyde, analytical standard
CTK0H6524
KS-00000WWW
Artifical essential oil of almond
NSC7917
Ald3-H_000012
LS-27
ZINC895145
Benzaldehyde, >=98%, FG, FCC
NSC-7917
Ald3.1-H_000160
Ald3.1-H_000479
Ald3.1-H_000798
Tox21_113069
Tox21_113244
Tox21_200634
ANW-14310
MFCD00801585
Benzaldehyde [UN1990] [Class 9]
Benzaldehyde, for synthesis, 95.0%
AKOS000119172
Benzaldehyde [UN1990] [Class 9]
LS41490
MCULE-7744113682
NA 1989
RP18863
Benzaldehyde, purum, >=98.0% (GC)
Benzaldehyde, ReagentPlus(R), >=99%
NCGC00091819-03
NCGC00258188-01
AJ-24149
AK109012
OR035988
OR192667
PL039416
SC-19173
Benzaldehyde, natural, >=98%, FCC, FG
NATURAL RSTD CASSIA OIL DIST FLAVOR
DB-023673
KB-250682
TC-103055
B2379
Benzaldehyde, SAJ special grade, >=98.0%
FT-0622622
FT-0622626
LT00939687
ST24030100
Benzaldehyde, Vetec(TM) reagent grade, 98%
5044-EP2269979A1
5044-EP2269990A1
5044-EP2272491A1
5044-EP2272827A1
5044-EP2275404A1
5044-EP2275411A2
5044-EP2275412A1
5044-EP2277858A1
5044-EP2277865A1
5044-EP2277878A1
5044-EP2281818A1
5044-EP2284157A1
5044-EP2286915A2
5044-EP2287152A2
5044-EP2287159A1
5044-EP2289868A1
5044-EP2292593A2
5044-EP2295402A2
5044-EP2295410A1
5044-EP2295441A2
5044-EP2298767A1
5044-EP2298776A1
5044-EP2301534A1
5044-EP2301536A1
5044-EP2301538A1
5044-EP2305625A1
5044-EP2305629A1
5044-EP2305662A1
5044-EP2305679A1
5044-EP2305687A1
5044-EP2305769A2
5044-EP2305808A1
5044-EP2308562A2
5044-EP2311451A1
5044-EP2311455A1
5044-EP2311806A2
5044-EP2311840A1
5044-EP2314295A1
5044-EP2314586A1
5044-EP2314587A1
5044-EP2314593A1
5044-EP2316450A1
5044-EP2316832A1
5044-EP2316833A1
5044-EP2371831A1
5044-EP2374454A1
5044-EP2374783A1
5044-EP2377841A1
5044-EP2380871A1
Benzaldehyde on polystyrene, 0.8-1.5 mmol/g
Benzaldehyde, puriss. p.a., >=99.0% (GC)
C00193
C00261
D02314
53585-EP2305651A1
53585-EP2308854A1
125826-EP2287158A1
125826-EP2295422A2
A800226
SR-01000944375
Benzaldehyde, purified by redistillation, >=99.5%
I01-1667
I14-7330
SR-01000944375-1
I14-90980
F1294-0144
InChI=1/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6
Benzaldehyde, European Pharmacopoeia (EP) Reference Standard
BENZALDEHYDE REACTION PRODUCTS WITH HEPTANAL DISTN. LIGHTS
Benzaldehyde, pharmaceutical secondary standard
traceable to USP
Benzaldehyde, United States Pharmacopeia (USP) Reference Standard
55279-75-9
Benzaldehyde [NF]
EC 202-860-4
Certified Reference Material

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
Benzaldehyde
Abelmoschus esculentus (L.) Moench Pod 3
Anisomeles indica (L.) Kuntze. Leaf 2
Aquilaria malaccensis Wood 7 , 8
Cocos nucifera L. Floral Axis; Root 3
Colocasia esculenta Linn. Cormel 2 , 5
Crinum latifolium L.  Leaf 1
Cucurbita maxima Duchesne Fruit; Leaf; Seed 1
Cuscuta reflexa Whole Plant 2
Cyperus rotundus L Tuber 6
Jasminum graniflorum Flower 3
Jasminum sambac L. Flower 5 , 6
Lantana camara L Seed 4
Lepidium sativum Seed 9
Lippia nodiflora (L.) Pod 2
Litchi chinensis Fruit 11
Mangifera indica Fruit Pulp; Fruit 6 , 7
Olea europea Leaf 2 , 6
Rosa damascena Petal 3 , 6 , 12
Sesamum indicum L. Seed 8
Tamarindus indica Fruit; Pulp 9 , 10
Viola odorata Leaf 5

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
69 aldehyde dehydrogenase 1 family member A1 ALDH1A1 Homo sapiens 3.1623 1030
70 aldehyde oxidase 1 AOX1 Oryctolagus cuniculus 660 1082238
52 C-X-C motif chemokine ligand 8 CXCL8 Homo sapiens 74.978 651758
74 Cytochrome P450 2A5 Mus musculus 2V6N,2VJ1 3280 10.1021/jm049536b 15658857
75 Cytochrome P450 2A6 Homo sapiens 2V6N,2VJ1 3920 10.1021/jm049536b 15658857
76 cytochrome P450 family 2 subfamily A member 6 CYP2A6 Homo sapiens 3.92 241172
77 cytochrome P450, family 2, subfamily a, polypeptide 5 Cyp2a5 Mus musculus 3.28 241174
57 estrogen receptor 1 ESR1 Homo sapiens 50.1187 588513
29 nuclear factor kappa B subunit 1 NFKB1 Homo sapiens 0.0032 1159509
53 peroxisome proliferator activated receptor delta PPARD Homo sapiens 50.1187 588535
66 SMAD family member 3 SMAD3 Homo sapiens 5.6234 588855
47 thyroid hormone receptor beta Thrb Rattus norvegicus 24.9565 743065
78 Tyrosinase Homo sapiens 820000 14741268

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
87565188TCI (Tokyo Chemical Industry)Source URLSource DetailB2379Source Record URL
57320065NovoSeekSource URLSource Detail240Source Record URL
254762250Boc SciencesSource URLSource Detail100-52-7Source Record URL
255432049OXCHEM CORPORATIONSource URLSource DetailAX8115368Source Record URL
85171491ISpharmSource URLSource DetailI01-1667Source Record URL
93620279ISpharmSource URLSource DetailI14-7330Source Record URL
144107015ISpharmSource URLSource DetailI14-90980Source Record URL
174550041WutechSource URLSource DetailRP18863Source Record URL
312293604NORRIS PHARMSource URLSource DetailTH-D17665Source Record URL
249849883SyntreeSource URLSource DetailST24030100Source Record URL
335986046MolCoreSource URLSource DetailMC41080Source Record URL
354313649iChemical Technology USA IncSource URLSource DetailEBD2205418Source Record URL
204377041TractusSource URLSource DetailTC-103055Source Record URL
329747547Sigma-AldrichSource URLSource Detail03-0745_SAJSource Record URL
329748697Sigma-AldrichSource URLSource Detail09143_SIALSource Record URL
329749104Sigma-AldrichSource URLSource Detail1050905_USPSource Record URL
329749593Sigma-AldrichSource URLSource Detail12010_SIGMASource Record URL
329749594Sigma-AldrichSource URLSource Detail12015_SIALSource Record URL
24866203Sigma-AldrichSource URLSource Detail418099_ALDRICHSource Record URL
57653918Sigma-AldrichSource URLSource DetailB1334_SIALSource Record URL
329773273Sigma-AldrichSource URLSource DetailB6259_SIGMASource Record URL
329823210Sigma-AldrichSource URLSource DetailPHR1203_SIALSource Record URL
329828020Sigma-AldrichSource URLSource DetailV000480_VETECSource Record URL
329829130Sigma-AldrichSource URLSource DetailV800070_VETECSource Record URL
329829131Sigma-AldrichSource URLSource DetailV800071_VETECSource Record URL
329829689Sigma-AldrichSource URLSource DetailV900263_VETECSource Record URL
24900864Sigma-AldrichSource URLSource DetailW212709_ALDRICHSource Record URL
24900865Sigma-AldrichSource URLSource DetailW212717_ALDRICHSource Record URL
329831244Sigma-AldrichSource URLSource DetailY0001064_SIALSource Record URL
202543134Debye Scientific Co., LtdSource URLSource DetailDB-023673Source Record URL
340511309LGC StandardsSource URLSource DetailDRE-CA10532000Source Record URL
318166603labseekerSource URLSource DetailSC-19173Source Record URL
104294259ABI ChemSource URLSource DetailAC1L18SMSource Record URL
117624247ABI ChemSource URLSource DetailAC1Q6PV7Source Record URL
310267313Glentham Life Sciences Ltd.Source URLSource DetailGK5897Source Record URL
172900325Nanjing KaimuboSource URLSource DetailKB-250682Source Record URL
255917000ZINCSource URLSource DetailZINC895145Source Record URL
316394322abcr GmbHSource URLSource DetailAB113839Source Record URL
316435583abcr GmbHSource URLSource DetailAB180734Source Record URL
275889510BePharm Ltd.Source URLSource DetailB115368Source Record URL
329972210CambridgeChemSource URLSource Detailwkq-00786Source Record URL
163305292ChemTikSource URLSource DetailCTK0H6524Source Record URL
346563735LabNetwork, a WuXi AppTec CompanySource URLSource DetailLN00193117Source Record URL
348494057Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM0012208Source Record URL
312680602BiocoreSource URLSource DetailBIE064534Source Record URL
173283528Angene ChemicalSource URLSource DetailAGN-PC-00KE3SSource Record URL
3596884351717 CheMall CorporationSource URLSource DetailBG06532614Source Record URL
3603065651717 CheMall CorporationSource URLSource DetailBG07147853Source Record URL
355146197MuseChemSource URLSource DetailR018720Source Record URL
347756763Alfa ChemistrySource URLSource Detail100-52-7Source Record URL
277384955Alfa ChemistrySource URLSource Detail1334-78-7Source Record URL
3132052ChemExper Chemical DirectorySource URLSource DetailHaDH@@RVU[f@@@@Source Record URL
329731895VladaChemSource URLSource DetailVL140430Source Record URL
316958095Aromalake ChemicalSource URLSource DetailLS41490Source Record URL
321907374AcadechemSource URLSource DetailACDS-019271Source Record URL
318827533Chem-Space.com DatabaseSource URLSource DetailCSC015611070Source Record URL
162277908AchemicaSource URLSource DetailACMC-1C91YSource Record URL
56370467MP BiomedicalsSource URLSource Detail225203Source Record URL
160781811AnwardSource URLSource DetailANW-14310Source Record URL
315342135Life ChemicalsSource URLSource DetailF1294-0144Source Record URL
350089405DC ChemicalsSource URLSource DetailDCB-083Source Record URL
316963085ParchemSource URLSource Detail14621Source Record URL
316603943ParchemSource URLSource Detail1521Source Record URL
342514198Wubei-BiochemSource URLSource DetailWB060644SUSource Record URL
346438473King ScientificSource URLSource DetailKS-00000WWWSource Record URL
163802985King ScientificSource URLSource DetailKSC176K2JSource Record URL
252404107MolepediaSource URLSource DetailM90002821PSource Record URL
131292816Amadis ChemicalSource URLSource DetailA800226Source Record URL
164806702Finetech Industry LimitedSource URLSource DetailFT-0622622Source Record URL
164806706Finetech Industry LimitedSource URLSource DetailFT-0622626Source Record URL
165264651MculeSource URLSource DetailMCULE-7744113682Source Record URL
104667595AKos Consulting & SolutionsSource URLSource DetailAKOS000119172Source Record URL
292410256Aurora Fine Chemicals LLCSource URLSource DetailA00.156.167Source Record URL
223533320A&J Pharmtech CO., LTD.Source URLSource DetailAJ-24149Source Record URL
258567154Bestdo IncSource URLSource DetailBenzaldehydeSource Record URL
162097388Chembase.cnSource URLSource Detail112658Source Record URL