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Molecule
3-(Acetyloxy)Benzoic Acid
CAS: 6304-89-8 · C9H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6304-89-8
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
6304-89-8
SMILES
CC(=O)Oc1cccc(C(=O)O)c1
InChI Key
NGMYCWFGNSXLMP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H,11,12)
Names and Synonyms
- 3-(Acetyloxy)Benzoic Acid Systematic Name
- Benzoic acid, 3-(acetyloxy)- Synonym
- Benzoic acid, m-hydroxy-, acetate Synonym
- 3-(Acetyloxy)benzoic acid Synonym
- m-Carboxyphenyl acetate Synonym
- 3-Acetoxybenzoic acid Synonym
- m-Acetoxybenzoic acid Synonym
- NSC 43147 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.159 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(OC(=O)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c1-6(10)13-8-4-2-3-7(5-8)9(11)12/h2-5H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NGMYCWFGNSXLMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130 °C | CAS Common Chemistry |
| Name | 3-(Acetyloxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.60000000000001 Ų | RDKit |
| 63.6 Ų | RDKit | |
| LogP | 1.3101 | RDKit |
| Molar Refractivity | 44.71030000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 180.042258736 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
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MW = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
