Molecule
Benzaldehyde
CAS: 100-52-7 · C7H6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-52-7
- Molecular Formula
- C7H6O
- Molecular Mass
- 106.12 g/mol
Identifiers
CAS Registry Number
100-52-7
SMILES
O=Cc1ccccc1
InChI Key
HUMNYLRZRPPJDN-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Names and Synonyms
- Benzaldehyde Common Name
- Benzaldehyde Synonym
- Benzenecarbonal Synonym
- Benzenecarboxaldehyde Synonym
- Benzoic aldehyde Synonym
- Phenylmethanal Synonym
- Artificial Almond Oil Synonym
- Benzaldehyde FFC Synonym
- Phenylformaldehyde Synonym
- NSC 7917 Synonym
- Benzoic acid aldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.12 g/mol | CAS Common Chemistry |
| 106.12399999999997 g/mol | RDKit | |
| 106.124 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.050 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzaldehyde | CAS Common Chemistry |
| Boiling Point | 179 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26 °C | CAS Common Chemistry |
| Name | Benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.4990999999999999 | RDKit |
| 1.4991 | RDKit | |
| Molar Refractivity | 31.829499999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 106.041864812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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Quick conversion
MW = 106.12 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
