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Molecule
Benzenemethanamine, 5-Bromo-2-Fluoro-, Hydrochloride (1:1)
CAS: 202865-69-8 · C7H8BrClFN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 202865-69-8
- Molecular Formula
- C7H8BrClFN
- Molecular Mass
- 240.50 g/mol
Identifiers
CAS Registry Number
202865-69-8
SMILES
Cl.NCc1cc(Br)ccc1F
InChI Key
KPOKOEWRTGFXDF-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrFN.ClH/c8-6-1-2-7(9)5(3-6)4-10;/h1-3H,4,10H2;1H
Names and Synonyms
- Benzenemethanamine, 5-Bromo-2-Fluoro-, Hydrochloride (1:1) Synonym
- Benzenemethanamine, 5-bromo-2-fluoro-, hydrochloride (1:1) Synonym
- Benzenemethanamine, 5-bromo-2-fluoro-, hydrochloride Synonym
- (5-Bromo-2-fluorobenzyl)amine hydrochloride Synonym
- 1-(5-Bromo-2-fluorophenyl)methanamine hydrochloride Synonym
- (5-Bromo-2-fluorophenyl)methanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.50 g/mol | CAS Common Chemistry |
| 240.503 g/mol | RDKit | |
| 240.5 g/mol | chempirical lib | |
| Canonical SMILES | Cl.FC1=CC=C(Br)C=C1CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrFN.ClH/c8-6-1-2-7(9)5(3-6)4-10;/h1-3H,4,10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KPOKOEWRTGFXDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenemethanamine, 5-bromo-2-fluoro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.4687 | RDKit |
| Molar Refractivity | 49.2394 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 238.951267256 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 = 240.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8BrClFN.
