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2-Amino-3,5-Dibromo-6-Fluorobenzoic Acid
CAS: 175135-10-1 | C7H4Br2FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175135-10-1
Molecular Formula:
C7H4Br2FNO2
Molecular Mass:
312.92 g/mol
Names and Synonyms:
2-Amino-3,5-Dibromo-6-Fluorobenzoic Acid
Benzoic acid, 2-amino-3,5-dibromo-6-fluoro-
2-Amino-3,5-dibromo-6-fluorobenzoic acid
Identifiers:
SMILES:
Nc1c(Br)cc(Br)c(F)c1C(=O)O
InChI:
InChI=1S/C7H4Br2FNO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13)
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 | 312.92 g/mol | CAS Common Chemistry |
| 312.9200000000001 g/mol | RDKit | |
| 310.859280788 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(F)=C(Br)C=C(Br)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Br2FNO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DHWCACOUGDPIBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-3,5-dibromo-6-fluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.6311 | RDKit |
| Molar Refractivity | 53.17169999999999 | RDKit |
