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Molecule
4-Bromo-2-Fluorobenzenemethanamine
CAS: 112734-22-2 · C7H7BrFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112734-22-2
- Molecular Formula
- C7H7BrFN
- Molecular Mass
- 204.04 g/mol
Identifiers
CAS Registry Number
112734-22-2
SMILES
NCc1ccc(Br)cc1F
InChI Key
RLTFBWCBGIZCDQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H,4,10H2
Names and Synonyms
- 4-Bromo-2-Fluorobenzenemethanamine Synonym
- Benzenemethanamine, 4-bromo-2-fluoro- Synonym
- 4-Bromo-2-fluorobenzenemethanamine Synonym
- 4-Bromo-2-fluorobenzylamine Synonym
- 1-(4-Bromo-2-fluorophenyl)methanamine Synonym
- [(4-Bromo-2-fluorophenyl)methyl]amine Synonym
- (4-Bromo-2-fluorophenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.04 g/mol | CAS Common Chemistry |
| 204.04199999999997 g/mol | RDKit | |
| 204.042 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 202.974589544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 204.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrFN.
