Molecular properties
- Formula
- C7H6O
- Molar mass
- 106.12 g·mol−1
- Exact mass
- 106.0419 Da
- 5
- 0
- 1
- 17.10 Ų
- 1.5 (PubChem computed XLogP3-AA descriptor)
- CAS
- 100-52-7
- PubChem CID
- 240
Molecule record
benzaldehyde
C7H6O
106.12 g/mol
Interactions
- Polarity
- Often polar; exact polarity depends on size, substitution, and ionization state.
- Acid-base behavior
- Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
- Intermolecular forces
- Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.
Functional groups
Alkene
Aromatic ring
Phenol
Physical properties
| Property | Value | Conditions | Source |
|---|---|---|---|
| Logp | 1.5 | PubChem computed XLogP3-AA descriptor | PubChem(link only) |
Common names and synonyms
- 100-52-7
- Benzaldehyde FFC
- Benzene carbaldehyde
- Benzene carboxaldehyde
- Benzenecarbonal
- Benzenecarboxaldehyde
- Benzenemethylal
- Benzoic acid aldehyde
Show all 23 synonyms
- Benzoic aldehyde
- Benzylaldehyde
- CHEBI:17169
- Caswell No. 076
- DTXCID90134
- DTXSID8039241
- EPA Pesticide Chemical Code 008601
- FEMA No. 2127
- NCI-C56133
- NSC-7917
- NSC7917
- Phenylformaldehyde
- Phenylmethanal
- TA269SD04T
- benzanoaldehyde
Structure identifiers
- Canonical SMILES
- C1=CC=C(C=C1)C=O
- Isomeric SMILES
- C1=CC=C(C=C1)C=O
- InChI
- InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
- InChIKey
- HUMNYLRZRPPJDN-UHFFFAOYSA-N
- PubChem CID
- 240
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
Simulated FTIR trace
Predicted FTIR / %T
4 cm-1 resolution / deterministic instrument profile
Hover for cursor
Peak assignments
3350 cm−1broad O-H (simulated)
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)
Simulated NMR
On-demand educational prediction for benzaldehyde; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for benzaldehyde; not experimental data.
Sources
Molecule identity
Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.
simulated IR
ChemForge original educational simulation.