4-methyl-1,2-bis(trifluoromethyl)benzene

• ChemBase ID: 98034
• Molecular Formular: C9H6F6
• Molecular Mass: 228.1343592
• Monoisotopic Mass: 228.03736951
• SMILES: FC(c1c(cc(cc1)C)C(F)(F)F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6/c1-5-2-3-6(8(10,11)12)7(4-5)9(13,14)15/h2-4H,1H3
• InChIKey: ZLZIWTFMKQRYNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,2-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 4-methyl-1,2-bis(trifluoromethyl)benzene
• Synonyms: 1,2-Bis(trifluoromethyl)-4-methylbenzene; 3,4-Bis(trifluoromethyl)toluene

Database IDs

• CAS Number: 716-25-6
• MDL Number: MFCD14525508
• PubChem SID: 162084501
• PubChem CID: 20334306

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2423644
• LogD (pH = 7.4): 4.2423644
• Log P: 4.2423644
• Molar Refractivity: 43.0466 cm^3
• Polarizability: 14.853419 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant