(4-bromophenyl)methanamine

• ChemBase ID: 70231
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: NCc1ccc(cc1)Br
• Canonical SMILES: NCc1ccc(cc1)Br
• InChI: InChI=1S/C7H8BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
• InChIKey: XRNVSPDQTPVECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)methanamine
• IUPAC Traditional name: 4-bromo-benzylamine
• Synonyms: 4-Bromobenzylamine; 4-Bromobenzylamine; (4-bromophenyl)methanamine; 4-溴苄胺

Database IDs

• CAS Number: 3959-07-7
• EC Number: 223-559-4
• MDL Number: MFCD00047931
• PubChem SID: 162035954; 24871602
• PubChem CID: 77571

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: 25 °C(lit.)
• Boiling Point: 110-112 °C/30 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.473 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 1.957

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: 95%; 95+%; 96%; 98%
• Linear Formula: BrC6H4CH2NH2

DETAILS

Sigma Aldrich - 479152

Packaging
1 g in glass bottle