1-chloro-3-methyl-5-(trifluoromethyl)benzene

• ChemBase ID: 292421
• Molecular Formular: C8H6ClF3
• Molecular Mass: 194.5814496
• Monoisotopic Mass: 194.01101253
• SMILES: Cc1cc(cc(Cl)c1)C(F)(F)F
• Canonical SMILES: Cc1cc(Cl)cc(c1)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3/c1-5-2-6(8(10,11)12)4-7(9)3-5/h2-4H,1H3
• InChIKey: ZZDQQODCOMDGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-methyl-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-chloro-3-methyl-5-(trifluoromethyl)benzene
• Synonyms: 1-Chloro-3-methyl-5-(trifluoromethyl)benzene

Database IDs

• CAS Number: 1214384-22-1
• PubChem SID: 180677952
• PubChem CID: 21349307

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: 15.197266 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%