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Benzenemethanamine, 2-Bromo-, Hydrochloride (1:1)
CAS: 5465-63-4 | C7H9BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5465-63-4
Molecular Formula:
C7H9BrClN
Molecular Mass:
222.51 g/mol
Names and Synonyms:
Benzenemethanamine, 2-Bromo-, Hydrochloride (1:1)
Benzenemethanamine, 2-bromo-, hydrochloride (1:1)
Benzenemethanamine, 2-bromo-, hydrochloride
Benzylamine, o-bromo-, hydrochloride
2-Bromobenzylamine hydrochloride
o-Bromobenzylamine hydrochloride
1-(2-Bromophenyl)methanamine hydrochloride
o-Bromobenzylamine hydrochloride
(2-Bromophenyl)methanamine hydrochloride
Identifiers:
SMILES:
Cl.NCc1ccccc1Br
InChI:
InChI=1S/C7H8BrN.ClH/c8-7-4-2-1-3-6(7)5-9;/h1-4H,5,9H2;1H
Key Properties
Melting Point
214-220 °C
CAS Common Chemistry
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 | 222.51 g/mol | CAS Common Chemistry |
| 222.51299999999998 g/mol | RDKit | |
| 220.960689068 g/mol | RDKit | |
| Canonical SMILES | Cl.BrC=1C=CC=CC1CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrN.ClH/c8-7-4-2-1-3-6(7)5-9;/h1-4H,5,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MDEJOHXOXKDGOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-220 °C | CAS Common Chemistry |
| Name | Benzenemethanamine, 2-bromo-, hydrochloride (1:1) | 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 | 2.3296 | RDKit |
| Molar Refractivity | 49.28140000000001 | RDKit |
