1-methyl-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 94750
• Molecular Formular: C9H6F6
• Molecular Mass: 228.1343592
• Monoisotopic Mass: 228.03736951
• SMILES: FC(c1cc(cc(c1)C)C(F)(F)F)(F)F
• Canonical SMILES: Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6/c1-5-2-6(8(10,11)12)4-7(3-5)9(13,14)15/h2-4H,1H3
• InChIKey: WGUXTQDCAZNJIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-methyl-3,5-bis(trifluoromethyl)benzene
• Synonyms: 3,5-Bis(trifluoromethyl)toluene 98%

Database IDs

• CAS Number: 75462-61-2
• MDL Number: MFCD04972861
• PubChem SID: 162081404
• PubChem CID: 173415

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: 14.853494 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant