1-ethynyl-2-(trifluoromethoxy)benzene

• ChemBase ID: 800382
• Molecular Formular: C9H5F3O
• Molecular Mass: 186.1306096
• Monoisotopic Mass: 186.02924944
• SMILES: c1(c(cccc1)OC(F)(F)F)C#C
• Canonical SMILES: C#Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C9H5F3O/c1-2-7-5-3-4-6-8(7)13-9(10,11)12/h1,3-6H
• InChIKey: QWFMOKRCLHCPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-ethynyl-2-(trifluoromethoxy)benzene
• Synonyms: 1-Ethynyl-2-trifluoromethoxy-benzene

Database IDs

• CAS Number: 886363-40-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5551927
• LogD (pH = 7.4): 3.5551927
• Log P: 3.5551927
• Molar Refractivity: 34.3006 cm^3
• Polarizability: 14.795237 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%