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2-Amino-4-Bromobenzoic Acid
CAS: 20776-50-5 | C7H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20776-50-5
Molecular Formula:
C7H6BrNO2
Molecular Mass:
216.03 g/mol
Names and Synonyms:
2-Amino-4-Bromobenzoic Acid
Benzoic acid, 2-amino-4-bromo-
Anthranilic acid, 4-bromo-
2-Amino-4-bromobenzoic acid
4-Bromoanthranilic acid
5-Bromo-2-carboxyaniline
Identifiers:
SMILES:
Nc1cc(Br)ccc1C(=O)O
InChI:
InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
Key Properties
Melting Point
222 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.03 g/mol | CAS Common Chemistry |
| 216.03400000000002 g/mol | RDKit | |
| 214.958190532 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Br)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BNNICQAVXPXQAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | 2-Amino-4-bromobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 |
| LogP | 1.7295 | RDKit |
| Molar Refractivity | 45.5137 | RDKit |
