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4-Bromo-2-Fluorobenzenemethanamine
CAS: 112734-22-2 | C7H7BrFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112734-22-2
Molecular Formula:
C7H7BrFN
Molecular Mass:
204.04 g/mol
Names and Synonyms:
4-Bromo-2-Fluorobenzenemethanamine
Benzenemethanamine, 4-bromo-2-fluoro-
4-Bromo-2-fluorobenzenemethanamine
4-Bromo-2-fluorobenzylamine
1-(4-Bromo-2-fluorophenyl)methanamine
[(4-Bromo-2-fluorophenyl)methyl]amine
(4-Bromo-2-fluorophenyl)methanamine
Identifiers:
SMILES:
NCc1ccc(Br)cc1F
InChI:
InChI=1S/C7H7BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2
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 | FC1=CC(Br)=CC=C1CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RLTFBWCBGIZCDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-fluorobenzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.0469 | RDKit |
| Molar Refractivity | 41.991400000000006 | RDKit |
