1-chloro-4-methyl-2-(trifluoromethyl)benzene

• ChemBase ID: 95042
• Molecular Formular: C8H6ClF3
• Molecular Mass: 194.5814496
• Monoisotopic Mass: 194.01101253
• SMILES: FC(c1c(ccc(c1)C)Cl)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C8H6ClF3/c1-5-2-3-7(9)6(4-5)8(10,11)12/h2-4H,1H3
• InChIKey: CMXLWMLABMJODV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-4-methyl-2-(trifluoromethyl)benzene
• Synonyms: 1-chloro-4-methyl-2-(trifluoromethyl)benzene; 2-Chloro-5-methylbenzotrifluoride 97%

Database IDs

• MDL Number: MFCD00035988
• PubChem SID: 162081693
• PubChem CID: 11701195

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9685605
• LogD (pH = 7.4): 3.9685605
• Log P: 3.9685605
• Molar Refractivity: 41.8777 cm^3
• Polarizability: 15.206674 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true