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Molecule
3-Aminobenzoic Acid
CAS: 99-05-8 · C7H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-05-8
- Molecular Formula
- C7H7NO2
- Molecular Mass
- 137.14 g/mol
Identifiers
CAS Registry Number
99-05-8
SMILES
Nc1cccc(C(=O)O)c1
InChI Key
XFDUHJPVQKIXHO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
Names and Synonyms
- 3-Aminobenzoic Acid Systematic Name
- Benzoic acid, 3-amino- Synonym
- Benzoic acid, m-amino- Synonym
- 3-Aminobenzoic acid Synonym
- m-Aminobenzoic acid Synonym
- m-Carboxyaniline Synonym
- 3-Carboxyaniline Synonym
- Aniline-3-carboxylic acid Synonym
- m-Carboxyphenylamine Synonym
- NSC 15012 Synonym
- m-Anthranilic acid Synonym
- 3-Aminobenzenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.14 g/mol | CAS Common Chemistry |
| 137.138 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Aminobenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=XFDUHJPVQKIXHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | 3-Aminobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.9670000000000001 | RDKit |
| 0.967 | RDKit | |
| Molar Refractivity | 37.81370000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.047678464 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 = 137.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO2.
