1-chloro-4-(1,1-difluoroethyl)-2,5-difluorobenzene

• ChemBase ID: 32084
• Molecular Formular: C8H5ClF4
• Molecular Mass: 212.5719128
• Monoisotopic Mass: 212.00159072
• SMILES: FC(F)(C)c1c(cc(c(c1)F)Cl)F
• Canonical SMILES: Fc1cc(c(cc1Cl)F)C(F)(F)C
• InChI: InChI=1S/C8H5ClF4/c1-8(12,13)4-2-7(11)5(9)3-6(4)10/h2-3H,1H3
• InChIKey: UBHFMVSDUWNDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(1,1-difluoroethyl)-2,5-difluorobenzene
• IUPAC Traditional name: 1-chloro-4-(1,1-difluoroethyl)-2,5-difluorobenzene
• Synonyms: 1-Chloro-4-(1,1-difluoroethyl)-2,5-difluorobenzene

Database IDs

• MDL Number: MFCD11226702
• PubChem SID: 160995391
• PubChem CID: 45790624

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.499845
• LogD (pH = 7.4): 3.499845
• Log P: 3.499845
• Molar Refractivity: 41.4014 cm^3
• Polarizability: 15.171225 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%