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

• ChemBase ID: 95153
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: FC(c1cc(c(cc1)C)C)(F)F
• Canonical SMILES: Cc1ccc(cc1C)C(F)(F)F
• InChI: InChI=1S/C9H9F3/c1-6-3-4-8(5-7(6)2)9(10,11)12/h3-5H,1-2H3
• InChIKey: XBHTYKIYEUHMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,2-dimethyl-4-(trifluoromethyl)benzene
• Synonyms: 4-(Trifluoromethyl)-o-xylene; 3,4-Dimethylbenzotrifluoride 97%

Database IDs

• CAS Number: 78164-31-5
• MDL Number: MFCD00079783
• PubChem SID: 162081803
• PubChem CID: 2737108

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: 14.936939 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/10mm
• Refractive Index: 1.442

Safety Information

• Storage Warning: Irritant