(2-bromophenyl)methanamine hydrochloride

• ChemBase ID: 79148
• Molecular Formular: C7H9BrClN
• Molecular Mass: 222.51006
• Monoisotopic Mass: 220.96068897
• SMILES: Brc1ccccc1CN.Cl
• Canonical SMILES: NCc1ccccc1Br.Cl
• InChI: InChI=1S/C7H8BrN.ClH/c8-7-4-2-1-3-6(7)5-9;/h1-4H,5,9H2;1H
• InChIKey: MDEJOHXOXKDGOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromophenyl)methanamine hydrochloride
• IUPAC Traditional name: (2-bromophenyl)methanamine hydrochloride
• Synonyms: 1-(2-Bromophenyl)methylamine hydrochloride; 2-Bromobenzylamine hydrochloride; (2-bromophenyl)methanamine hydrochloride; 2-Bromobenzylamine hydrochloride; 2-溴苯甲基胺 盐酸盐; 2-溴苄胺 盐酸盐

Database IDs

• CAS Number: 5465-63-4
• MDL Number: MFCD00012853
• Beilstein Number: 3913456
• PubChem SID: 162043911; 24853481
• PubChem CID: 2724202

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0931603
• LogD (pH = 7.4): 0.015861332
• Log P: 1.8677669
• Molar Refractivity: 42.1542 cm^3
• Polarizability: 16.430235 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 230°C; 227-230 °C(lit.); 227-230°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: BrC6H4CH2NH2 · HCl

DETAILS

Sigma Aldrich - 225169

Packaging
1, 5 g in glass bottle