2-bromo-1-chloro-5-fluoro-3-methylbenzene

• ChemBase ID: 294919
• Molecular Formular: C7H5BrClF
• Molecular Mass: 223.4700032
• Monoisotopic Mass: 221.92471806
• SMILES: Cc1cc(F)cc(Cl)c1Br
• Canonical SMILES: Fc1cc(C)c(c(c1)Cl)Br
• InChI: InChI=1S/C7H5BrClF/c1-4-2-5(10)3-6(9)7(4)8/h2-3H,1H3
• InChIKey: KTHJIXWGQDHQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-chloro-5-fluoro-3-methylbenzene
• IUPAC Traditional name: 2-bromo-1-chloro-5-fluoro-3-methylbenzene
• Synonyms: 2-Bromo-1-chloro-5-fluoro-3-methylbenzene

Database IDs

• CAS Number: 1242339-16-7
• MDL Number: MFCD16817668
• PubChem SID: 180680450
• PubChem CID: 50998614

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: 16.679956 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%