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

• ChemBase ID: 94267
• Molecular Formular: C8H5Cl2F3
• Molecular Mass: 229.0265096
• Monoisotopic Mass: 227.97204018
• SMILES: Clc1c(ccc(c1C)C(F)(F)F)Cl
• Canonical SMILES: Clc1ccc(c(c1Cl)C)C(F)(F)F
• InChI: InChI=1S/C8H5Cl2F3/c1-4-5(8(11,12)13)2-3-6(9)7(4)10/h2-3H,1H3
• InChIKey: DKEPZNANVYCVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 115571-59-0
• MDL Number: MFCD06658275
• PubChem SID: 162080922
• PubChem CID: 14745915

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: 17.225555 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%