4-bromo-3,5-difluoroaniline

• ChemBase ID: 6576
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: c1(c(c(cc(c1)N)F)Br)F
• Canonical SMILES: Nc1cc(F)c(c(c1)F)Br
• InChI: InChI=1S/C6H4BrF2N/c7-6-4(8)1-3(10)2-5(6)9/h1-2H,10H2
• InChIKey: DKKUSFDAHRASGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-difluoroaniline
• IUPAC Traditional name: 4-bromo-3,5-difluoroaniline
• Synonyms: 4-Bromo-3,5-difluoroaniline; 4-Bromo-3,5-difluoroaniline 95%; 4-Bromo-3,5-difluoroaniline; 4-溴-3,5-二氟苯胺

Database IDs

• CAS Number: 203302-95-8
• EC Number: None
• MDL Number: MFCD00236593
• PubChem SID: 160969883
• PubChem CID: 2736260

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1984134
• LogD (pH = 7.4): 2.1984756
• Log P: 2.1984763
• Molar Refractivity: 38.814 cm^3
• Polarizability: 14.059479 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C; 99-101°C; 99-101°C
• Flash Point: 89°C
• Hydrophobicity(logP): 2.348

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 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: 95%; 98%; 99%