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4-Bromobenzylamine Hydrochloride
CAS: 26177-44-6 | C7H9BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26177-44-6
Molecular Formula:
C7H9BrClN
Molecular Mass:
222.51 g/mol
Names and Synonyms:
4-Bromobenzylamine Hydrochloride
Benzenemethanamine, 4-bromo-, hydrochloride (1:1)
Benzylamine, p-bromo-, hydrochloride
Benzenemethanamine, 4-bromo-, hydrochloride
4-Bromobenzylammonium chloride
p-Bromobenzylamine hydrochloride
4-Bromobenzylamine hydrochloride
4-Bromobenzylamine monohydrochloride
(4-Bromophenyl)methanamine hydrochloride
(4-Bromophenyl)methanaminium chloride
Identifiers:
SMILES:
Cl.NCc1ccc(Br)cc1
InChI:
InChI=1S/C7H8BrN.ClH/c8-7-3-1-6(5-9)2-4-7;/h1-4H,5,9H2;1H
Key Properties
Melting Point
267-270 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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.BrC1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrN.ClH/c8-7-3-1-6(5-9)2-4-7;/h1-4H,5,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BVYUYDBWQMSOKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 267-270 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Bromobenzylamine hydrochloride | 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 |
