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

• ChemBase ID: 797762
• Molecular Formular: C7Cl5F3
• Molecular Mass: 318.3351096
• Monoisotopic Mass: 315.83947306
• SMILES: c1(c(c(c(c(c1C(F)(F)F)Cl)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1c(Cl)c(Cl)c(c(c1Cl)C(F)(F)F)Cl
• InChI: InChI=1S/C7Cl5F3/c8-2-1(7(13,14)15)3(9)5(11)6(12)4(2)10
• InChIKey: OFYUASAFKNCGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5-pentachloro-6-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2,3,4,5-pentachloro-6-(trifluoromethyl)benzene
• Synonyms: 1,2,3,4,5-Pentachloro-6-trifluoromethyl-benzene

Database IDs

• CAS Number: 384-83-8

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.871318
• LogD (pH = 7.4): 5.871318
• Log P: 5.871318
• Molar Refractivity: 56.0557 cm^3
• Polarizability: 21.667095 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%; 98%