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3-Aminobenzoic Acid
CAS: 99-05-8 | C7H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-05-8
Molecular Formula:
C7H7NO2
Molecular Weight:
137.138 g/mol
Names and Synonyms:
3-Aminobenzoic Acid
3-Aminobenzenecarboxylic acid
m-Anthranilic acid
NSC 15012
m-Carboxyphenylamine
Aniline-3-carboxylic acid
3-Carboxyaniline
m-Carboxyaniline
m-Aminobenzoic acid
3-Aminobenzoic acid
Benzoic acid, m-amino-
Benzoic acid, 3-amino-
Identifiers:
SMILES:
Nc1cccc(C(=O)O)c1
InChI:
InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.138 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9670000000000001 | RDKit |
| molecular_mass | 137.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Aminobenzoic_acid None | Legacy Database |
| cas-canonical-smile | O=C(O)C=1C=CC=C(N)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,8H2,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=XFDUHJPVQKIXHO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 173 °C None | Legacy Database |
| cas-name | 3-Aminobenzoic acid None | Legacy Database |
| wikipedia-name | 3-Aminobenzoic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.81370000000001 | RDKit |
