3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-ol

• ChemBase ID: 9730
• Molecular Formular: C11H6F6O
• Molecular Mass: 268.1551592
• Monoisotopic Mass: 268.03228413
• SMILES: c1(cc(cc(c1)C#CCO)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OCC#Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H6F6O/c12-10(13,14)8-4-7(2-1-3-18)5-9(6-8)11(15,16)17/h4-6,18H,3H2
• InChIKey: UWJBHKXJMSHKKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-ol
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]prop-2-yn-1-ol
• Synonyms: 3-[3,5-Bis(trifluoromethyl)phenyl]-prop-2-yn-1-ol; 3-[3,5-Bis(trifluoromethyl)phenyl]prop-2-yn-1-ol 97%

Database IDs

• CAS Number: 81613-61-8
• MDL Number: MFCD00052418
• PubChem SID: 160973037
• PubChem CID: 2736179

CALCULATED PROPERTIES

• Acid pKa: 14.110194
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.435437
• LogD (pH = 7.4): 3.435437
• Log P: 3.435437
• Molar Refractivity: 50.4532 cm^3
• Polarizability: 18.133516 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60°C
• Boiling Point: 84°C/1mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false