2-Propyn-1-one,1-phenyl- (3623-15-2)

The 1-Phenyl-2-propyn-1-one with the CAS number 3623-15-2 is also called 2-Propyn-1-one,1-phenyl-. The systematic name is 1-phenylprop-2-yn-1-one. Its molecular formula is C₉H₆O. The product category is Aromatics. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the 1-Phenyl-2-propyn-1-one are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 27.23; (6)ACD/BCF (pH 7.4): 27.23; (7)ACD/KOC (pH 5.5): 370.49; (8)ACD/KOC (pH 7.4): 370.49; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 38.74 cm³; (15)Molar Volume: 121.2 cm³; (16)Polarizability: 15.35×10^-24cm³; (17)Surface Tension: 43.4 dyne/cm; (18)Enthalpy of Vaporization: 45 kJ/mol; (19)Vapour Pressure: 0.162 mmHg at 25°C.

Preparation: This chemical can be prepared by 1-phenyl-prop-2-yn-1-ol. This reaction needs reagent CrO₃ and H₂SO₄. The yield is 91%.

Uses: This chemical can react with 1H-pyrazole to prepare 1-phenyl-3-pyrazol-1-yl-propenone. The yield is 42%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C#C)c1ccccc1
(2)InChI: InChI=1/C9H6O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7H
(3)InChIKey: JITPLZPWKYUTDM-UHFFFAOYAD