2-phenylbut-3-yn-2-ol

• ChemBase ID: 106848
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: CC(O)(C#C)c1ccccc1
• Canonical SMILES: C#CC(c1ccccc1)(O)C
• InChI: InChI=1S/C10H10O/c1-3-10(2,11)9-7-5-4-6-8-9/h1,4-8,11H,2H3
• InChIKey: KSLSOBUAIFEGLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylbut-3-yn-2-ol
• IUPAC Traditional name: 2-phenylbut-3-yn-2-ol
• Synonyms: 2-PHENYL-3-BUTYN-2-OL; (±)-2-Phenyl-3-butyn-2-ol; 2-Phenyl-3-butyn-2-ol; Ethynyl methyl phenyl carbinol; (±)-2-苯基-3-丁炔-2-醇; 2-苯基-3-丁炔-2-醇

Database IDs

• CAS Number: 127-66-2
• EC Number: 204-855-2
• MDL Number: MFCD00004454
• Beilstein Number: 1100096
• PubChem SID: 24852760; 162093221
• PubChem CID: 92098

CALCULATED PROPERTIES

• Acid pKa: 12.827786
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7743229
• LogD (pH = 7.4): 1.7743212
• Log P: 1.7743229
• Molar Refractivity: 44.7625 cm^3
• Polarizability: 17.224213 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49 °C(lit.); 48-52 °C; 49-53°C
• Boiling Point: 102-103 °C/12 mmHg(lit.); 92-93°C/10mm
• Flash Point: 204.8 °F; 96 °C; 96°C(205°F)
• Density: 1.031

Safety Information

• RTECS: ES0840000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: C6H5C(CH3)(OH)C≡CH

DETAILS

MP Biomedicals - 05201629

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 212997

Application
Used in an aqueous copper (II)-promoted cycloaddtion to azides leading to triazoles.1
Packaging
25, 100 g in poly bottle
5 g in glass bottle