1-phenylprop-2-yn-1-one

• ChemBase ID: 115752
• Molecular Formular: C9H6O
• Molecular Mass: 130.14334
• Monoisotopic Mass: 130.04186481
• SMILES: C(#C)C(=O)c1ccccc1
• Canonical SMILES: C#CC(=O)c1ccccc1
• InChI: InChI=1S/C9H6O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7H
• InChIKey: JITPLZPWKYUTDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylprop-2-yn-1-one
• IUPAC Traditional name: 1-phenylprop-2-yn-1-one
• Synonyms: 1-phenylprop-2-yn-1-one; 1-Phenylpropynone; Ethynyl phenyl ketone; 1-Phenyl-2-propyn-1-one; Phenylpropargylaldehyde; Phenylpropargyl aldehyde

Database IDs

• CAS Number: 2579-22-8; 3623-15-2
• MDL Number: MFCD06661646
• Beilstein Number: 606216
• PubChem SID: 162101366
• PubChem CID: 77179

CALCULATED PROPERTIES

• Acid pKa: 18.649672
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9362087
• LogD (pH = 7.4): 1.9362087
• Log P: 1.9362087
• Molar Refractivity: 39.6011 cm^3
• Polarizability: 14.810913 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.939

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6O

DETAILS

Sigma Aldrich - 728187

Packaging
250 mg in glass bottle