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Benzenemethanamine, 4-Bromo-2-Fluoro-, Hydrochloride (1:1)
CAS: 147181-08-6 | C7H8BrClFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
147181-08-6
Molecular Formula:
C7H8BrClFN
Molecular Mass:
240.50 g/mol
Names and Synonyms:
Benzenemethanamine, 4-Bromo-2-Fluoro-, Hydrochloride (1:1)
Benzenemethanamine, 4-bromo-2-fluoro-, hydrochloride (1:1)
Benzenemethanamine, 4-bromo-2-fluoro-, hydrochloride
4-Bromo-2-fluorobenzylamine hydrochloride
(4-Bromo-2-fluorophenyl)methanaminium chloride
1-(4-Bromo-2-fluorophenyl)methanamine hydrochloride
(4-Bromo-2-fluorophenyl)methanamine monohydrochloride
(4-Bromo-2-fluorophenyl)methanamine hydrochloride
Identifiers:
SMILES:
Cl.NCc1ccc(Br)cc1F
InChI:
InChI=1S/C7H7BrFN.ClH/c8-6-2-1-5(4-10)7(9)3-6;/h1-3H,4,10H2;1H
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 | 240.50 g/mol | CAS Common Chemistry |
| 240.50299999999996 g/mol | RDKit | |
| 238.951267256 g/mol | RDKit | |
| Canonical SMILES | Cl.FC1=CC(Br)=CC=C1CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrFN.ClH/c8-6-2-1-5(4-10)7(9)3-6;/h1-3H,4,10H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RTQOFJWBJNVJEO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenemethanamine, 4-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 | RDKit |
