2-(2-fluorophenyl)but-3-yn-2-ol

• ChemBase ID: 142234
• Molecular Formular: C10H9FO
• Molecular Mass: 164.1762632
• Monoisotopic Mass: 164.06374313
• SMILES: CC(C#C)(c1ccccc1F)O
• Canonical SMILES: C#CC(c1ccccc1F)(O)C
• InChI: InChI=1S/C10H9FO/c1-3-10(2,12)8-6-4-5-7-9(8)11/h1,4-7,12H,2H3
• InChIKey: OLJDZKKBLLNDGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)but-3-yn-2-ol
• IUPAC Traditional name: 2-(2-fluorophenyl)but-3-yn-2-ol
• Synonyms: 2-(2-Fluorophenyl)-3-butyn-2-ol; 2-(2-氟苯基)-3-丁炔-2-醇

Database IDs

• CAS Number: 104684-14-2
• MDL Number: MFCD07369731
• PubChem SID: 24883621; 162236464
• PubChem CID: 16217864

CALCULATED PROPERTIES

• Acid pKa: 12.492792
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9170247
• LogD (pH = 7.4): 1.9170213
• Log P: 1.9170247
• Molar Refractivity: 44.9789 cm^3
• Polarizability: 16.866522 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 210.2 °F; 99 °C
• Density: 1.123 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.519(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: FC6H4C(CH3)(OH)C≡CH

DETAILS

Sigma Aldrich - 648949

Packaging
1 g in glass bottle