2,3-dichloro-1-methyl-4-(trifluoromethyl)benzene

• ChemBase ID: 94266
• Molecular Formular: C8H5Cl2F3
• Molecular Mass: 229.0265096
• Monoisotopic Mass: 227.97204018
• SMILES: FC(c1c(c(c(cc1)C)Cl)Cl)(F)F
• Canonical SMILES: Cc1ccc(c(c1Cl)Cl)C(F)(F)F
• InChI: InChI=1S/C8H5Cl2F3/c1-4-2-3-5(8(11,12)13)7(10)6(4)9/h2-3H,1H3
• InChIKey: NSMXZYCKOJMQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-1-methyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2,3-dichloro-1-methyl-4-(trifluoromethyl)benzene
• Synonyms: 2,3-Dichloro-4-methylbenzotrifluoride

Database IDs

• MDL Number: MFCD06658274
• PubChem SID: 162080921
• PubChem CID: 14745914

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.572605
• LogD (pH = 7.4): 4.572605
• Log P: 4.572605
• Molar Refractivity: 46.6825 cm^3
• Polarizability: 17.237125 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true