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2-Bromo-4-Fluoro-6-Methylbenzenamine
CAS: 202865-77-8 | C7H7BrFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
202865-77-8
Molecular Formula:
C7H7BrFN
Molecular Mass:
204.04 g/mol
Names and Synonyms:
2-Bromo-4-Fluoro-6-Methylbenzenamine
Benzenamine, 2-bromo-4-fluoro-6-methyl-
2-Bromo-4-fluoro-6-methylbenzenamine
2-Bromo-4-fluoro-6-methylaniline
Identifiers:
SMILES:
Cc1cc(F)cc(Br)c1N
InChI:
InChI=1S/C7H7BrFN/c1-4-2-5(9)3-6(8)7(4)10/h2-3H,10H2,1H3
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 | 204.04 g/mol | CAS Common Chemistry |
| 204.04199999999997 g/mol | RDKit | |
| 202.974589544 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C(N)=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrFN/c1-4-2-5(9)3-6(8)7(4)10/h2-3H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTWSBILIFIFEFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-fluoro-6-methylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.47882 | RDKit |
| Molar Refractivity | 43.24940000000001 | RDKit |
