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Molecule
2-Acetylbenzoic Acid
CAS: 577-56-0 · C9H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 577-56-0
- Molecular Formula
- C9H8O3
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
577-56-0
SMILES
CC(=O)c1ccccc1C(=O)O
InChI Key
QDAWXRKTSATEOP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)
Names and Synonyms
- 2-Acetylbenzoic Acid Systematic Name
- Benzoic acid, 2-acetyl- Synonym
- Benzoic acid, o-acetyl- Synonym
- 2-Acetylbenzoic acid Synonym
- o-Acetylbenzoic acid Synonym
- o-Carboxyacetophenone Synonym
- 2′-Carboxyacetophenone Synonym
- NSC 407680 Synonym
- o-Acetophenonecarboxylic acid Synonym
- 2-Acetophenonecarboxylic acid Synonym
- 2-(1-Oxoethyl)-1-benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.15999999999997 g/mol | RDKit | |
| Boiling Point | 110-112 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QDAWXRKTSATEOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.5 °C | CAS Common Chemistry |
| Name | 2-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 |
| 54.37 Ų | RDKit | |
| LogP | 1.5874000000000001 | RDKit |
| 1.5874 | RDKit | |
| Molar Refractivity | 43.40580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 164.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O3.
