3-bromo-4,5-difluoroaniline

• ChemBase ID: 99819
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: Nc1cc(c(c(c1)F)F)Br
• Canonical SMILES: Nc1cc(F)c(c(c1)Br)F
• InChI: InChI=1S/C6H4BrF2N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
• InChIKey: GYPOUGZGHDSUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,5-difluoroaniline
• IUPAC Traditional name: 3-bromo-4,5-difluoroaniline
• Synonyms: 3-Bromo-4,5-difluoroaniline 98%; 3-Bromo-4,5-difluoroaniline; 3-溴-4,5-二氟苯胺

Database IDs

• CAS Number: 875664-41-8
• EC Number: None
• MDL Number: MFCD08062370
• PubChem SID: 162086066
• PubChem CID: 42552913

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1982822
• LogD (pH = 7.4): 2.198474
• Log P: 2.1984763
• Molar Refractivity: 38.814 cm^3
• Polarizability: 14.051684 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-69°C

Safety Information

• Storage Warning: Irritant; Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%