2-bromo-4,5-difluoroaniline

• ChemBase ID: 16014
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: c1(c(cc(c(c1)N)Br)F)F
• Canonical SMILES: Brc1cc(F)c(cc1N)F
• InChI: InChI=1S/C6H4BrF2N/c7-3-1-4(8)5(9)2-6(3)10/h1-2H,10H2
• InChIKey: BUTIDJREEDINSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,5-difluoroaniline
• IUPAC Traditional name: 2-bromo-4,5-difluoroaniline
• Synonyms: 2-Bromo-4,5-difluoroaniline

Database IDs

• CAS Number: 64695-79-0
• MDL Number: MFCD04112491
• PubChem SID: 160979321
• PubChem CID: 11206558

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.198403
• LogD (pH = 7.4): 2.1984754
• Log P: 2.1984763
• Molar Refractivity: 38.814 cm^3
• Polarizability: 14.049504 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C; 47-49°C
• Boiling Point: 235°C
• Density: 1.788
• Hydrophobicity(logP): 2.456

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%