1-bromo-4-chloro-5-fluoro-2-methylbenzene

• ChemBase ID: 291303
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Cc1cc(Cl)c(F)cc1Br
• Canonical SMILES: Brc1cc(F)c(cc1C)Cl
• InChI: InChI=1S/C7H5BrClF/c1-4-2-6(9)7(10)3-5(4)8/h2-3H,1H3
• InChIKey: AKYAOPGWEAILOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-chloro-5-fluoro-2-methylbenzene
• IUPAC Traditional name: 1-bromo-4-chloro-5-fluoro-2-methylbenzene
• Synonyms: 1-Bromo-4-chloro-5-fluoro-2-methylbenzene

Database IDs

• CAS Number: 1067882-53-4
• MDL Number: MFCD20441895
• PubChem SID: 180676834
• PubChem CID: 54758726

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0021663
• LogD (pH = 7.4): 4.0021663
• Log P: 4.0021663
• Molar Refractivity: 43.7432 cm^3
• Polarizability: 16.685328 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%