2,4-dibromo-3,5-difluoroaniline

• ChemBase ID: 18423
• Molecular Formular: C6H3Br2F2N
• Molecular Mass: 286.8995264
• Monoisotopic Mass: 284.86002954
• SMILES: Nc1c(c(c(c(c1)F)Br)F)Br
• Canonical SMILES: Brc1c(N)cc(c(c1F)Br)F
• InChI: InChI=1S/C6H3Br2F2N/c7-4-2(9)1-3(11)5(8)6(4)10/h1H,11H2
• InChIKey: GZFQXNPSPLBCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-3,5-difluoroaniline
• IUPAC Traditional name: 2,4-dibromo-3,5-difluoroaniline
• Synonyms: 2,4-Dibromo-3,5-difluoroaniline

Database IDs

• CAS Number: 883549-00-6
• MDL Number: MFCD06797746
• PubChem SID: 160981730
• PubChem CID: 2761397

CALCULATED PROPERTIES

• Acid pKa: 18.727974
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9672208
• LogD (pH = 7.4): 2.967229
• Log P: 2.967229
• Molar Refractivity: 46.4368 cm^3
• Polarizability: 17.299978 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false

Product Information

• Purity: 98%