(4-bromophenyl)methanamine hydrochloride

• ChemBase ID: 92193
• Molecular Formular: C7H9BrClN
• Molecular Mass: 222.51006
• Monoisotopic Mass: 220.96068897
• SMILES: NCc1ccc(cc1)Br.Cl
• Canonical SMILES: NCc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C7H8BrN.ClH/c8-7-3-1-6(5-9)2-4-7;/h1-4H,5,9H2;1H
• InChIKey: BVYUYDBWQMSOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)methanamine hydrochloride
• IUPAC Traditional name: 4-bromo-benzylamine hydrochloride
• Synonyms: 4-bromobenzylamine hydrochloride; 4-Bromobenzylamine hydrochloride 99+%; 4-Bromobenzylamine hydrochloride; (4-bromophenyl)methanamine hydrochloride; 4-溴苄胺 盐酸盐

Database IDs

• CAS Number: 26177-44-6
• EC Number: 247-503-3
• MDL Number: MFCD00012860
• Beilstein Number: 3693458
• PubChem SID: 162078891; 24852313
• PubChem CID: 2724096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.1165777
• LogD (pH = 7.4): -0.14999859
• Log P: 1.8677669
• Molar Refractivity: 42.1542 cm^3
• Polarizability: 16.429401 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272-274°C; 274 - 276°C; 274-276 °C(lit.); 274-276°C
• Hydrophobicity(logP): 1.957

Safety Information

• Storage Warning: Hygroscopic; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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%; 98%
• Linear Formula: BrC6H4CH2NH2 · HCl

DETAILS

Sigma Aldrich - 205214

Packaging
5 g in glass bottle