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

• ChemBase ID: 29944
• Molecular Formular: C8H6ClF3
• Molecular Mass: 194.5814496
• Monoisotopic Mass: 194.01101253
• SMILES: C(c1cc(c(cc1)Cl)C)(F)(F)F
• Canonical SMILES: Clc1ccc(cc1C)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3/c1-5-4-6(8(10,11)12)2-3-7(5)9/h2-4H,1H3
• InChIKey: ZIWHJZAPIYYSPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-2-methyl-4-(trifluoromethyl)benzene
• Synonyms: 4-Chloro-3-methylbenzotrifluoride; 1-Chloro-2-methyl-4-(trifluoromethyl)benzene

Database IDs

• CAS Number: 97399-46-7
• MDL Number: MFCD09878417
• PubChem SID: 160993251
• PubChem CID: 13489932

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: 15.195275 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%