1,3-dimethyl-5-(trifluoromethyl)benzene

• ChemBase ID: 66099
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: C(c1cc(cc(c1)C)C)(F)(F)F
• Canonical SMILES: FC(c1cc(C)cc(c1)C)(F)F
• InChI: InChI=1S/C9H9F3/c1-6-3-7(2)5-8(4-6)9(10,11)12/h3-5H,1-2H3
• InChIKey: VGOVHJVQCKHLTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dimethyl-5-(trifluoromethyl)benzene
• Synonyms: 3,5-Dimethylbenzotrifluoride

Database IDs

• MDL Number: MFCD12026302
• PubChem SID: 162031838
• PubChem CID: 20434609

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: 14.937114 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%