1-bromo-2-chloro-4,5-difluorobenzene

• ChemBase ID: 100322
• Molecular Formular: C6H2BrClF2
• Molecular Mass: 227.4338864
• Monoisotopic Mass: 225.89964618
• SMILES: Brc1c(cc(c(c1)F)F)Cl
• Canonical SMILES: Fc1cc(Br)c(cc1F)Cl
• InChI: InChI=1S/C6H2BrClF2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H
• InChIKey: OKGLKEDYKFGKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-chloro-4,5-difluorobenzene
• IUPAC Traditional name: 1-bromo-2-chloro-4,5-difluorobenzene
• Synonyms: 1-Bromo-2-chloro-4,5-difluorobenzene 97%

Database IDs

• CAS Number: 59447-06-2
• MDL Number: MFCD00142586
• PubChem SID: 162087391
• PubChem CID: 2773255

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.631447
• LogD (pH = 7.4): 3.631447
• Log P: 3.631447
• Molar Refractivity: 38.9184 cm^3
• Polarizability: 14.895993 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant