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3-Acetylbenzoic Acid
CAS: 586-42-5 | C9H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
586-42-5
Molecular Formula:
C9H8O3
Molecular Mass:
164.16 g/mol
Names and Synonyms:
3-Acetylbenzoic Acid
Benzoic acid, 3-acetyl-
Benzoic acid, m-acetyl-
3-Acetylbenzoic acid
3′-Carboxyacetophenone
m-Acetylbenzoic acid
m-Carboxyacetophenone
3-(1-Oxoethyl)benzoic acid
NSC 2932
Identifiers:
SMILES:
CC(=O)c1cccc(C(=O)O)c1
InChI:
InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)
Key Properties
Melting Point
170-173 °C @ Solvent: Methylcyclohexane
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 | 164.16 g/mol | CAS Common Chemistry |
| 164.15999999999997 g/mol | RDKit | |
| 164.047344116 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=CHZPJUSFUDUEMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-173 °C @ Solvent: Methylcyclohexane | CAS Common Chemistry |
| Name | 3-Acetylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| LogP | 1.5874000000000001 | RDKit |
| Molar Refractivity | 43.40580000000001 | RDKit |
