2,3-difluoro-1-methyl-4-(trifluoromethyl)benzene

• ChemBase ID: 32031
• Molecular Formular: C8H5F5
• Molecular Mass: 196.117316
• Monoisotopic Mass: 196.03114126
• SMILES: C(c1c(c(c(cc1)C)F)F)(F)(F)F
• Canonical SMILES: Cc1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C8H5F5/c1-4-2-3-5(8(11,12)13)7(10)6(4)9/h2-3H,1H3
• InChIKey: FMCHYRFKNBELEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-1-methyl-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2,3-difluoro-1-methyl-4-(trifluoromethyl)benzene
• Synonyms: 2,3-Difluoro-4-methylbenzotrifluoride

Database IDs

• MDL Number: MFCD03701050
• PubChem SID: 160995338
• PubChem CID: 20687298

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6499195
• LogD (pH = 7.4): 3.6499195
• Log P: 3.6499195
• Molar Refractivity: 37.5057 cm^3
• Polarizability: 13.055943 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%