5-bromo-2-chloro-1,3-difluorobenzene

• ChemBase ID: 100324
• Molecular Formular: C6H2BrClF2
• Molecular Mass: 227.4338864
• Monoisotopic Mass: 225.89964618
• SMILES: Fc1c(c(cc(c1)Br)F)Cl
• Canonical SMILES: Brc1cc(F)c(c(c1)F)Cl
• InChI: InChI=1S/C6H2BrClF2/c7-3-1-4(9)6(8)5(10)2-3/h1-2H
• InChIKey: SWELJVAWQMCJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-1,3-difluorobenzene
• IUPAC Traditional name: 5-bromo-2-chloro-1,3-difluorobenzene
• Synonyms: 1-Bromo-4-chloro-3,5-difluorobenzene; 5-Bromo-2-chloro-1,3-difluorobenzene; 4-Chloro-3,5-difluorobromobenzene 97%; 5-BroMo-2-chloro-1,3-difluorobenzene

Database IDs

• CAS Number: 176673-72-6
• MDL Number: MFCD00143420
• PubChem SID: 162087414
• PubChem CID: 2773258

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: 14.927809 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 98%