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

• ChemBase ID: 99482
• Molecular Formular: C7H4BrCl2F
• Molecular Mass: 257.9150632
• Monoisotopic Mass: 255.88574571
• SMILES: ClC(c1cc(cc(c1)F)Br)Cl
• Canonical SMILES: Fc1cc(Br)cc(c1)C(Cl)Cl
• InChI: InChI=1S/C7H4BrCl2F/c8-5-1-4(7(9)10)2-6(11)3-5/h1-3,7H
• InChIKey: HEKPKYAZKHKWPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(dichloromethyl)-5-fluorobenzene
• IUPAC Traditional name: 1-bromo-3-(dichloromethyl)-5-fluorobenzene
• Synonyms: 3-Bromo-5-fluorobenzal chloride 97%

Database IDs

• MDL Number: MFCD09258971
• PubChem SID: 162085747
• PubChem CID: 44717709

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1406426
• LogD (pH = 7.4): 4.1406426
• Log P: 4.1406426
• Molar Refractivity: 48.8182 cm^3
• Polarizability: 18.652346 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive