3-bromo-4-fluoroaniline

• ChemBase ID: 15241
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1c(c(cc(c1)N)Br)F
• Canonical SMILES: Nc1ccc(c(c1)Br)F
• InChI: InChI=1S/C6H5BrFN/c7-5-3-4(9)1-2-6(5)8/h1-3H,9H2
• InChIKey: KOWPUNQBGWIERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluoroaniline
• IUPAC Traditional name: 3-bromo-4-fluoroaniline
• Synonyms: 3-Bromo-4-fluoroaniline; 3-Bromo-4-fluoroaniline; 3-Bromo-4-fluoroaniline 98%; 3-溴-4-氟苯胺

Database IDs

• CAS Number: 656-64-4
• MDL Number: MFCD03788559
• PubChem SID: 160978548
• PubChem CID: 2779286

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0541618
• LogD (pH = 7.4): 2.0557542
• Log P: 2.0557745
• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.130329 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C
• Boiling Point: 235°C
• Hydrophobicity(logP): 2.205

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%