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Molecule
4-Bromobenzylamine Hydrochloride
CAS: 26177-44-6 · C7H9BrClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26177-44-6
- Molecular Formula
- C7H9BrClN
- Molecular Mass
- 222.51 g/mol
Identifiers
CAS Registry Number
26177-44-6
SMILES
Cl.NCc1ccc(Br)cc1
InChI Key
BVYUYDBWQMSOKM-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BrN.ClH/c8-7-3-1-6(5-9)2-4-7;/h1-4H,5,9H2;1H
Names and Synonyms
- 4-Bromobenzylamine Hydrochloride Synonym
- Benzenemethanamine, 4-bromo-, hydrochloride (1:1) Synonym
- Benzylamine, p-bromo-, hydrochloride Synonym
- Benzenemethanamine, 4-bromo-, hydrochloride Synonym
- 4-Bromobenzylammonium chloride Synonym
- p-Bromobenzylamine hydrochloride Synonym
- 4-Bromobenzylamine hydrochloride Synonym
- 4-Bromobenzylamine monohydrochloride Synonym
- (4-Bromophenyl)methanamine hydrochloride Synonym
- (4-Bromophenyl)methanaminium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.51 g/mol | CAS Common Chemistry |
| 222.51299999999998 g/mol | RDKit | |
| 222.513 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 220.960689068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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.
External Resources
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MW = 222.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9BrClN.
