1,3-dimethyl-2-(trifluoromethyl)benzene

• ChemBase ID: 66064
• Molecular Formular: C9H9F3
• Molecular Mass: 174.1629696
• Monoisotopic Mass: 174.06563495
• SMILES: c1(c(c(ccc1)C)C(F)(F)F)C
• Canonical SMILES: Cc1cccc(c1C(F)(F)F)C
• InChI: InChI=1S/C9H9F3/c1-6-4-3-5-7(2)8(6)9(10,11)12/h3-5H,1-2H3
• InChIKey: BGURHJHQZVSCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 1,3-dimethyl-2-(trifluoromethyl)benzene
• Synonyms: 1,3-Dimethyl-2-(trifluoromethyl)benzene

Database IDs

• CAS Number: 41818-96-6
• MDL Number: MFCD14525527
• PubChem SID: 162031803
• PubChem CID: 20148825

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: 14.938618 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%