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2-Amino-3,5-Dibromobenzoic Acid
CAS: 609-85-8 | C7H5Br2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
609-85-8
Molecular Formula:
C7H5Br2NO2
Molecular Mass:
294.93 g/mol
Names and Synonyms:
2-Amino-3,5-Dibromobenzoic Acid
Benzoic acid, 2-amino-3,5-dibromo-
Anthranilic acid, 3,5-dibromo-
2-Amino-3,5-dibromobenzoic acid
3,5-Dibromoanthranilic acid
NA 693
NSC 886
Identifiers:
SMILES:
Nc1c(Br)cc(Br)cc1C(=O)O
InChI:
InChI=1S/C7H5Br2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12)
Key Properties
Melting Point
235-235.5 °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 | 294.93 g/mol | CAS Common Chemistry |
| 294.93000000000006 g/mol | RDKit | |
| 292.8687026 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(Br)C=C(Br)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5Br2NO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WNABMWFLKQEGCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-235.5 °C | CAS Common Chemistry |
| Name | 2-Amino-3,5-dibromobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.492 | RDKit |
| Molar Refractivity | 53.213699999999996 | RDKit |
