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Benzaldehyde
CAS: 100-52-7 | C7H6O
2D Structure
3D Structure
Loading 3D structure...
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
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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
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.
