1,4-dimethyl-2-(trifluoromethyl)benzene

• ChemBase ID: 66111
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: C(c1c(ccc(c1)C)C)(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1)C(F)(F)F)C
• InChI: InChI=1S/C9H9F3/c1-6-3-4-7(2)8(5-6)9(10,11)12/h3-5H,1-2H3
• InChIKey: RIKQFBGCNQAHBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,4-dimethyl-2-(trifluoromethyl)benzene
• Synonyms: 2,5-Dimethylbenzotrifluoride

Database IDs

• CAS Number: 84796-70-3
• MDL Number: MFCD14525506
• PubChem SID: 162031850
• PubChem CID: 10329791

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.877937
• LogD (pH = 7.4): 3.877937
• Log P: 3.877937
• Molar Refractivity: 42.1141 cm^3
• Polarizability: 14.93755 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%