1-chloro-2-fluoro-3-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 50511
• Molecular Formular: C8H5ClF4
• Molecular Mass: 212.5719128
• Monoisotopic Mass: 212.00159072
• SMILES: c1(c(c(ccc1)CC(F)(F)F)F)Cl
• Canonical SMILES: FC(Cc1cccc(c1F)Cl)(F)F
• InChI: InChI=1S/C8H5ClF4/c9-6-3-1-2-5(7(6)10)4-8(11,12)13/h1-3H,4H2
• InChIKey: FGUXRTAVYNYNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-3-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 1-chloro-2-fluoro-3-(2,2,2-trifluoroethyl)benzene
• Synonyms: 1-Chloro-2-fluoro-3-(2,2,2-trifluoroethyl)benzene

Database IDs

• MDL Number: MFCD11226522
• PubChem SID: 162055274
• PubChem CID: 45790490

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.868144
• LogD (pH = 7.4): 3.868144
• Log P: 3.868144
• Molar Refractivity: 41.5047 cm^3
• Polarizability: 15.144742 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%