2-bromo-1-chloro-3-fluorobenzene

• ChemBase ID: 287580
• Molecular Formular: C6H3BrClF
• Molecular Mass: 209.4434232
• Monoisotopic Mass: 207.909068
• SMILES: Fc1c(Br)c(Cl)ccc1
• Canonical SMILES: Brc1c(F)cccc1Cl
• InChI: InChI=1S/C6H3BrClF/c7-6-4(8)2-1-3-5(6)9/h1-3H
• InChIKey: GBESIUPWXGQOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-chloro-3-fluorobenzene
• IUPAC Traditional name: 2-bromo-1-chloro-3-fluorobenzene
• Synonyms: 2-Bromo-1-chloro-3-fluorobenzene; 2-Chloro-6-fluorobroMobenzene

Database IDs

• CAS Number: 309721-44-6
• PubChem SID: 180673111
• PubChem CID: 21938660

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.488745
• LogD (pH = 7.4): 3.488745
• Log P: 3.488745
• Molar Refractivity: 38.702 cm^3
• Polarizability: 14.969722 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%