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Benzoic Acid
CAS: 65-85-0 | C7H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65-85-0
- Molecular Formula
- C7H6O2
- Molecular Mass
- 122.12 g/mol
Identifiers
CAS Registry Number
65-85-0
SMILES
O=C(O)c1ccccc1
InChI Key
WPYMKLBDIGXBTP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
Names and Synonyms
- Benzoic Acid Synonym
- Benzoic acid Synonym
- Benzenecarboxylic acid Synonym
- Carboxybenzene Synonym
- Dracylic acid Synonym
- Phenylformic acid Synonym
- Retarder BA Synonym
- Retardex Synonym
- Tenn-Plas Synonym
- Benzeneformic acid Synonym
- Benzenemethanoic acid Synonym
- Salvo liquid Synonym
- Solvo powder Synonym
- Phenylcarboxylic acid Synonym
- HA 1 Synonym
- E 210 Synonym
- HA 1 (acid) Synonym
- NSC 149 Synonym
- MENNO-Florades Synonym
- Purox B Synonym
- VevoVitall Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.12 g/mol | CAS Common Chemistry |
| 122.12299999999996 g/mol | RDKit | |
| 122.123 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2659 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=WPYMKLBDIGXBTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.4 °C | CAS Common Chemistry |
| Name | Benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.3848 | RDKit |
| Molar Refractivity | 33.4013 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.036779432 g/mol | RDKit |
| Boiling Point | 249.2 °C @ 760 Torr | CAS Common Chemistry |
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
Related
Related molecules
Other compounds with formula C7H6O2.
