1-chloro-2-fluoro-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene

• ChemBase ID: 32008
• Molecular Formular: C9H4ClF7
• Molecular Mass: 280.5698824
• Monoisotopic Mass: 279.98897535
• SMILES: c1(c(c(cc(c1)C(F)(F)F)CC(F)(F)F)F)Cl
• Canonical SMILES: Fc1c(Cl)cc(cc1CC(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H4ClF7/c10-6-2-5(9(15,16)17)1-4(7(6)11)3-8(12,13)14/h1-2H,3H2
• InChIKey: ZIDUKYNROUJZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-fluoro-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene
• Synonyms: 1-Chloro-2-fluoro-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzene

Database IDs

• MDL Number: MFCD11226664
• PubChem SID: 160995315
• PubChem CID: 45790597

CALCULATED PROPERTIES

• Log P: 4.7459927
• Molar Refractivity: 47.4784 cm^3
• Polarizability: 16.913761 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7459927
• LogD (pH = 7.4): 4.7459927

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%