2-bromo-1,3-dichloro-5-fluorobenzene

• ChemBase ID: 52997
• Molecular Formular: C6H2BrCl2F
• Molecular Mass: 243.8884832
• Monoisotopic Mass: 241.87009564
• SMILES: c1(cc(c(c(c1)Cl)Br)Cl)F
• Canonical SMILES: Fc1cc(Cl)c(c(c1)Cl)Br
• InChI: InChI=1S/C6H2BrCl2F/c7-6-4(8)1-3(10)2-5(6)9/h1-2H
• InChIKey: OSXAPJFZNJFFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1,3-dichloro-5-fluorobenzene
• IUPAC Traditional name: 2-bromo-1,3-dichloro-5-fluorobenzene
• Synonyms: 2-Bromo-1,3-dichloro-5-fluorobenzene; 4-Bromo-3,5-dichlorofluorobenzene

Database IDs

• CAS Number: 263333-82-0
• MDL Number: MFCD11845890
• PubChem SID: 162057760
• PubChem CID: 21198143

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0927896
• LogD (pH = 7.4): 4.0927896
• Log P: 4.0927896
• Molar Refractivity: 43.5068 cm^3
• Polarizability: 16.991888 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%