2-chloro-1,4-difluoro-3-(2,2,2-trifluoroethyl)benzene

• ChemBase ID: 29895
• Molecular Formular: C8H4ClF5
• Molecular Mass: 230.562376
• Monoisotopic Mass: 229.99216891
• SMILES: c1(c(c(c(cc1)F)Cl)CC(F)(F)F)F
• Canonical SMILES: Fc1ccc(c(c1CC(F)(F)F)Cl)F
• InChI: InChI=1S/C8H4ClF5/c9-7-4(3-8(12,13)14)5(10)1-2-6(7)11/h1-2H,3H2
• InChIKey: AOWWPDJESGYUNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,4-difluoro-3-(2,2,2-trifluoroethyl)benzene
• IUPAC Traditional name: 2-chloro-1,4-difluoro-3-(2,2,2-trifluoroethyl)benzene
• Synonyms: 3-Chloro-1,4-difluoro-2-(2,2,2-trifluoroethyl)-benzene

Database IDs

• MDL Number: MFCD11226525
• PubChem SID: 160993202
• PubChem CID: 45790493

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.010846
• LogD (pH = 7.4): 4.010846
• Log P: 4.010846
• Molar Refractivity: 41.7211 cm^3
• Polarizability: 15.113479 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%