1-ethynyl-3-(trifluoromethoxy)benzene

• ChemBase ID: 100737
• Molecular Formular: C9H5F3O
• Molecular Mass: 186.1306096
• Monoisotopic Mass: 186.02924944
• SMILES: O(c1cccc(c1)C#C)C(F)(F)F
• Canonical SMILES: C#Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C9H5F3O/c1-2-7-4-3-5-8(6-7)13-9(10,11)12/h1,3-6H
• InChIKey: NWBWKSOPVZODSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-ethynyl-3-(trifluoromethoxy)benzene
• Synonyms: 1-Ethynyl-3-(trifluoromethoxy)benzene; 3-Ethynyl-alpha,alpha,alpha-trifluoroanisole; 3-(Trifluoromethoxy)phenylacetylene 98%

Database IDs

• CAS Number: 866683-57-0
• MDL Number: MFCD08458148
• PubChem SID: 162087812
• PubChem CID: 26986262

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: 14.793525 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Irritant/Light Sensitive/Keep Cold/Store under Argon