diphenylprop-2-yn-1-one

• ChemBase ID: 118521
• Molecular Formular: C15H10O
• Molecular Mass: 206.2393
• Monoisotopic Mass: 206.07316494
• SMILES: C(#Cc1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C#Cc1ccccc1
• InChI: InChI=1S/C15H10O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H
• InChIKey: YECVQOULKHBGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylprop-2-yn-1-one
• IUPAC Traditional name: diphenylprop-2-yn-1-one
• Synonyms: 1,3-diphenylprop-2-yn-1-one; 2-Benzoyl-1-phenylacetylene; Diphenylpropynone; 2-苯甲酰基-1-苯基乙炔; 二苯基丙炔酮

Database IDs

• CAS Number: 7338-94-5
• MDL Number: MFCD00156767
• PubChem SID: 162098468; 24873536
• PubChem CID: 97637

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9064429
• LogD (pH = 7.4): 3.9064429
• Log P: 3.9064429
• Molar Refractivity: 62.2654 cm^3
• Polarizability: 24.433321 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-46 °C(lit.)
• Boiling Point: 136-139 °C/3 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Partition Coefficient: 4.167

Safety Information

• RTECS: UK5122000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Linear Formula: C6H5C≡CC(O)C6H5