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Molecule
2-Amino-4-Bromo-5-Chlorobenzoic Acid
CAS: 150812-32-1 · C7H5BrClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150812-32-1
- Molecular Formula
- C7H5BrClNO2
- Molecular Mass
- 250.48 g/mol
Identifiers
CAS Registry Number
150812-32-1
SMILES
Nc1cc(Br)c(Cl)cc1C(=O)O
InChI Key
QLUCPCIKLHKGRW-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrClNO2/c8-4-2-6(10)3(7(11)12)1-5(4)9/h1-2H,10H2,(H,11,12)
Names and Synonyms
- 2-Amino-4-Bromo-5-Chlorobenzoic Acid Systematic Name
- Benzoic acid, 2-amino-4-bromo-5-chloro- Synonym
- 2-Amino-4-bromo-5-chlorobenzoic acid Synonym
- 4-Bromo-5-chloroanthranilic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.48 g/mol | CAS Common Chemistry |
| 250.479 g/mol | RDKit | |
| 250.476 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC(Cl)=C(Br)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrClNO2/c8-4-2-6(10)3(7(11)12)1-5(4)9/h1-2H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QLUCPCIKLHKGRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-4-bromo-5-chlorobenzoic 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 |
| 63.32 Ų | RDKit | |
| LogP | 2.3829 | RDKit |
| Molar Refractivity | 50.5237 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.91921818 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 = 250.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrClNO2.
