1-chloro-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene

• ChemBase ID: 97517
• Molecular Formular: C7ClF7
• Molecular Mass: 252.5167224
• Monoisotopic Mass: 251.95767522
• SMILES: Clc1c(c(c(c(c1F)F)C(F)(F)F)F)F
• Canonical SMILES: Fc1c(Cl)c(F)c(c(c1F)C(F)(F)F)F
• InChI: InChI=1S/C7ClF7/c8-2-5(11)3(9)1(7(13,14)15)4(10)6(2)12
• InChIKey: IPTYTRQLTKNHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzene
• Synonyms: 4-Chloromethylperfluorotoluene

Database IDs

• CAS Number: 248262-31-9
• MDL Number: MFCD09259027
• PubChem SID: 162084124
• PubChem CID: 2782486

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.0259466
• LogD (pH = 7.4): 4.0259466
• Log P: 4.0259466
• Molar Refractivity: 37.7021 cm^3
• Polarizability: 13.528904 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant