Benzaldehyde

C7H6OCAS 100-52-7106.12 g/mol

Open in Covalent MOL file
O
Aldehyde

Properties

Molecular formula
C7H6O
Molar mass
106.12 g/mol
Exact mass
106.0419 Da
Density
1.05 g/mL (at 15 °C)
Melting point
−26 °C
Boiling point
179 °C
pKa
14.9
Flash point
62.8 °C (closed cup)
Water solubility
6.95 g/L (25 °C)
logP
1.50Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 605-012-00-5), via PubChem.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
100-52-7
SMILES
O=Cc1ccccc1
InChIKey
HUMNYLRZRPPJDN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H

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Names and synonyms

9 names
  • Benzenecarbonal
  • Benzenecarboxaldehyde
  • Benzoic aldehyde
  • Phenylmethanal
  • Artificial almond oil
  • Benzaldehyde FFC
  • Phenylformaldehyde
  • NSC 7917
  • Benzoic acid aldehyde

Reactions

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 100-52-7. Each row opens the sheet with its composition and PDF.

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Work with Benzaldehyde

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

[1,1′-Biphenyl]-4-carboxaldehyde3218-36-870 % similar 1,4-Benzenedicarboxaldehyde623-27-869 % similar Isophthalaldehyde626-19-763 % similar [1,1′-Biphenyl]-3-carboxaldehyde1204-60-061 % similar 4-(Phenylthio)benzaldehyde1208-88-461 % similar 4-(N,N-Diphenylamino)benzaldehyde4181-05-961 % similar 4,4'-(Phenylimino)bisbenzaldehyde53566-95-361 % similar 4-Phenoxybenzaldehyde67-36-761 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia