1,4-dichloro-2-(1,1-difluoroethyl)benzene

• ChemBase ID: 98028
• Molecular Formular: C8H6Cl2F2
• Molecular Mass: 211.0360464
• Monoisotopic Mass: 209.98146199
• SMILES: FC(c1c(ccc(c1)Cl)Cl)(C)F
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)C)Cl
• InChI: InChI=1S/C8H6Cl2F2/c1-8(11,12)6-4-5(9)2-3-7(6)10/h2-4H,1H3
• InChIKey: QZQANILMAVIQTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichloro-2-(1,1-difluoroethyl)benzene
• IUPAC Traditional name: 1,4-dichloro-2-(1,1-difluoroethyl)benzene
• Synonyms: 1-(2,5-Dichlorophenyl)-1,1-difluoroethane; 1,4-Dichloro-2-(1,1-difluoroethyl)benzene

Database IDs

• PubChem SID: 162105138
• PubChem CID: 45790989

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.818486
• LogD (pH = 7.4): 3.818486
• Log P: 3.818486
• Molar Refractivity: 45.7734 cm^3
• Polarizability: 17.360212 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant