(2-bromophenyl)methanamine

• ChemBase ID: 70631
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: C(N)c1c(cccc1)Br
• Canonical SMILES: NCc1ccccc1Br
• InChI: InChI=1S/C7H8BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2
• InChIKey: NOYASZMZIBFFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromophenyl)methanamine
• IUPAC Traditional name: (2-bromophenyl)methanamine
• Synonyms: (2-Bromophenyl)methanamine; (2-Bromophenyl)methylamine; 2-Bromobenzylamine 98%; 2-Bromobenzylamine; 2-Bromobenzylamine; 2-溴苄胺

Database IDs

• CAS Number: 3959-05-5
• MDL Number: MFCD00025572
• PubChem SID: 162036346
• PubChem CID: 334072

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
• Boiling Point: 118-119°C/9mm; 118-119°C/9mm
• Hydrophobicity(logP): 1.957

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%