1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol

• ChemBase ID: 295795
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: C#CC(COc1cccc(c1)C(F)(F)F)O
• Canonical SMILES: C#CC(COc1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C11H9F3O2/c1-2-9(15)7-16-10-5-3-4-8(6-10)11(12,13)14/h1,3-6,9,15H,7H2
• InChIKey: OPWHACCQYXGLRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenoxy]but-3-yn-2-ol
• Synonyms: 1-(3-Trifluoromethylphenoxy)-3-butyn-2-ol; 1-(3-三氟甲基苯氧基)-3-炔-2-丁醇

Database IDs

• CAS Number: 88462-65-1
• MDL Number: MFCD02683085
• PubChem SID: 180681326
• PubChem CID: 11172256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.291171
• LogD (pH = 7.4): 2.29117
• Log P: 2.291171
• Molar Refractivity: 52.0376 cm^3
• Polarizability: 19.09525 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.930668

PROPERTIES

Physical Property

• Melting Point: 30-33°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%