1-bromo-3-(chloromethyl)-5-fluorobenzene

• ChemBase ID: 180397
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: C(c1cc(cc(c1)F)Br)Cl
• Canonical SMILES: ClCc1cc(F)cc(c1)Br
• InChI: InChI=1S/C7H5BrClF/c8-6-1-5(4-9)2-7(10)3-6/h1-3H,4H2
• InChIKey: QNVSLUFLTUOQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(chloromethyl)-5-fluorobenzene
• IUPAC Traditional name: 1-bromo-3-(chloromethyl)-5-fluorobenzene
• Synonyms: 3-Bromo-5-fluorobenzyl chloride

Database IDs

• CAS Number: 1094651-50-9
• PubChem SID: 164236307
• PubChem CID: 43248500

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4719424
• LogD (pH = 7.4): 3.4719424
• Log P: 3.4719424
• Molar Refractivity: 43.7641 cm^3
• Polarizability: 16.683104 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true