1-chloro-4-(pentafluoroethyl)benzene

• ChemBase ID: 66133
• Molecular Formular: C8H4ClF5
• Molecular Mass: 230.562376
• Monoisotopic Mass: 229.99216891
• SMILES: c1(ccc(cc1)C(C(F)(F)F)(F)F)Cl
• Canonical SMILES: FC(C(F)(F)F)(c1ccc(cc1)Cl)F
• InChI: InChI=1S/C8H4ClF5/c9-6-3-1-5(2-4-6)7(10,11)8(12,13)14/h1-4H
• InChIKey: CQOZBGYMWGQJTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(pentafluoroethyl)benzene
• IUPAC Traditional name: 1-chloro-4-(pentafluoroethyl)benzene
• Synonyms: 1-Chloro-4-(pentafluoroethyl)benzene

Database IDs

• MDL Number: MFCD16140165
• PubChem SID: 162031872
• PubChem CID: 14111639

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1557817
• LogD (pH = 7.4): 4.1557817
• Log P: 4.1557817
• Molar Refractivity: 41.5045 cm^3
• Polarizability: 15.195476 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: 95%