1,3-bis(chlorodifluoromethyl)benzene

• ChemBase ID: 93363
• Molecular Formular: C8H4Cl2F4
• Molecular Mass: 247.0169728
• Monoisotopic Mass: 245.96261837
• SMILES: ClC(c1cc(ccc1)C(Cl)(F)F)(F)F
• Canonical SMILES: FC(c1cccc(c1)C(Cl)(F)F)(Cl)F
• InChI: InChI=1S/C8H4Cl2F4/c9-7(11,12)5-2-1-3-6(4-5)8(10,13)14/h1-4H
• InChIKey: XRNGWKZQZMIHDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(chlorodifluoromethyl)benzene
• IUPAC Traditional name: 1,3-bis(chlorodifluoromethyl)benzene
• Synonyms: 1,3-Bis(chlorodifluoromethyl)benzene

Database IDs

• CAS Number: 52695-47-3
• MDL Number: MFCD03788496
• PubChem SID: 162080048
• PubChem CID: 2779143

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.142316
• LogD (pH = 7.4): 4.142316
• Log P: 4.142316
• Molar Refractivity: 47.675 cm^3
• Polarizability: 17.16568 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant