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Molecule
P-Acetoxybenzoic Acid
CAS: 2345-34-8 · C9H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2345-34-8
- Molecular Formula
- C9H8O4
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
2345-34-8
SMILES
CC(=O)Oc1ccc(C(=O)O)cc1
InChI Key
GDBUZIKSJGRBJP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
Names and Synonyms
- P-Acetoxybenzoic Acid Common Name
- Benzoic acid, 4-(acetyloxy)- Synonym
- Benzoic acid, p-hydroxy-, acetate Synonym
- 4-(Acetyloxy)benzoic acid Synonym
- p-Carboxyphenyl acetate Synonym
- p-Acetoxybenzoic acid Synonym
- p-Hydroxybenzoic acid acetate Synonym
- p-Acetyloxybenzoic acid Synonym
- 4-Carboxyphenyl acetate Synonym
- 4-Acetoxybenzoic acid Synonym
- NSC 11340 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)C1=CC=C(OC(=O)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GDBUZIKSJGRBJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191-194 °C | CAS Common Chemistry |
| Name | p-Acetoxybenzoic 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 |
| Boiling Point | 100-120 °C @ 45 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
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MW = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O4.
