4-phenylbut-3-yn-2-one

• ChemBase ID: 149987
• Molecular Formular: C10H8O
• Molecular Mass: 144.16992
• Monoisotopic Mass: 144.05751488
• SMILES: CC(=O)C#Cc1ccccc1
• Canonical SMILES: CC(=O)C#Cc1ccccc1
• InChI: InChI=1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3
• InChIKey: UPEUQDJSUFHFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbut-3-yn-2-one
• IUPAC Traditional name: 4-phenyl-3-butyn-2-one
• Synonyms: 4-Phenyl-3-butyn-2-one; 4-苯基-3-丁炔-2-酮

Database IDs

• CAS Number: 1817-57-8
• EC Number: 217-327-1
• MDL Number: MFCD00008776
• PubChem SID: 162244149; 24849917
• PubChem CID: 74555

CALCULATED PROPERTIES

• Acid pKa: 19.23121
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4818294
• LogD (pH = 7.4): 2.4818294
• Log P: 2.4818294
• Molar Refractivity: 41.9994 cm^3
• Polarizability: 16.67015 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76 °C/0.8 mmHg(lit.); 75-76°C/0.8mm
• Flash Point: 203 °F; 95 °C; 95°C(203°F)
• Density: 0.99 g/mL at 25 °C(lit.); 0.990
• Refractive Index: 1.5740; n20/D 1.574(lit.)

Safety Information

• RTECS: ES0890000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Linear Formula: C6H5C≡CCOCH3

DETAILS

Sigma Aldrich - 161268

Packaging
1, 5 g in glass bottle