Back to Search
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
Names and Synonyms:
Benzaldehyde
Benzaldehyde
Benzenecarbonal
Benzenecarboxaldehyde
Benzoic aldehyde
Phenylmethanal
Artificial Almond Oil
Benzaldehyde FFC
Phenylformaldehyde
NSC 7917
Benzoic acid aldehyde
Identifiers:
SMILES:
O=Cc1ccccc1
InChI:
InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
Key Properties
Boiling Point
179 °C
CAS Common Chemistry
Melting Point
-26 °C
CAS Common Chemistry
Density
1.05 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.12 g/mol | CAS Common Chemistry |
| 106.12399999999997 g/mol | RDKit | |
| 106.041864812 g/mol | RDKit | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.050 g/cm3 @ Temp: 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 |
| Molar Refractivity | 31.829499999999992 | RDKit |
