1,5-dichloro-2-fluoro-4-methylbenzene

• ChemBase ID: 8996
• Molecular Formular: C7H5Cl2F
• Molecular Mass: 179.0190032
• Monoisotopic Mass: 177.97523374
• SMILES: c1(c(cc(c(c1)Cl)C)F)Cl
• Canonical SMILES: Cc1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl2F/c1-4-2-7(10)6(9)3-5(4)8/h2-3H,1H3
• InChIKey: JXWCOCIEGOAZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dichloro-2-fluoro-4-methylbenzene
• IUPAC Traditional name: 1,5-dichloro-2-fluoro-4-methylbenzene
• Synonyms: 2,4-Dichloro-5-fluorotoluene

Database IDs

• CAS Number: 86522-86-3
• MDL Number: MFCD06246852
• PubChem SID: 160972303
• PubChem CID: 2758114

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8374586
• LogD (pH = 7.4): 3.8374586
• Log P: 3.8374586
• Molar Refractivity: 40.9252 cm^3
• Polarizability: 15.619401 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false