3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-ol

• ChemBase ID: 797974
• Molecular Formular: C10H7F3O
• Molecular Mass: 200.1571896
• Monoisotopic Mass: 200.0448995
• SMILES: C(C#Cc1cc(ccc1)C(F)(F)F)O
• Canonical SMILES: OCC#Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H7F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,6H2
• InChIKey: OYPGHSLZWXJUQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-ol
• Synonyms: 3-(3-Trifluoromethyl-phenyl)-prop-2-yn-1-ol

Database IDs

• CAS Number: 65126-85-4

CALCULATED PROPERTIES

• Acid pKa: 14.114236
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5575886
• LogD (pH = 7.4): 2.5575883
• Log P: 2.5575886
• Molar Refractivity: 44.4795 cm^3
• Polarizability: 16.52096 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%