2-chloro-4-(1,1-difluoroethyl)-1-fluorobenzene

• ChemBase ID: 32088
• Molecular Formular: C8H6ClF3
• Molecular Mass: 194.5814496
• Monoisotopic Mass: 194.01101253
• SMILES: FC(F)(C)c1cc(Cl)c(cc1)F
• Canonical SMILES: Fc1ccc(cc1Cl)C(F)(F)C
• InChI: InChI=1S/C8H6ClF3/c1-8(11,12)5-2-3-7(10)6(9)4-5/h2-4H,1H3
• InChIKey: WSIOCJKZOIPXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(1,1-difluoroethyl)-1-fluorobenzene
• IUPAC Traditional name: 2-chloro-4-(1,1-difluoroethyl)-1-fluorobenzene
• Synonyms: 2-Chloro-4-(1,1-difluoroethyl)-1-fluorobenzene

Database IDs

• MDL Number: MFCD11226709
• PubChem SID: 160995395
• PubChem CID: 45790631

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3571432
• LogD (pH = 7.4): 3.3571432
• Log P: 3.3571432
• Molar Refractivity: 41.185 cm^3
• Polarizability: 15.25536 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%