3-Butyn-2-one,4-phenyl- (1817-57-8)

The 4-Phenyl-3-butyn-2-one with the cas number 1817-57-8 is also called 3-Butyn-2-one,4-phenyl-. Both the systematic name and IUPAC name are 4-phenylbut-3-yn-2-one. Its EINECS registry number is 217-327-1. The molecular formula is C₁₀H₈O. This chemical belongs to the following product categories: (1)Acetylenes; (2)Functionalized Acetylenes; (3)C10; (4)Carbonyl Compounds; (5)Ketones.

The properties of the chemical are: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.51; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 47.56; (6)ACD/BCF (pH 7.4): 47.56; (7)ACD/KOC (pH 5.5): 552.312; (8)ACD/KOC (pH 7.4): 552.312; (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: 1.55; (14)Molar Refractivity: 43.398 cm³; (15)Molar Volume: 136.219 cm³; (16)Polarizability: 17.204×10^-24cm³; (17)Surface Tension: 41.786 dyne/cm; (18)Enthalpy of Vaporization: 49.031 kJ/mol; (19)Vapour Pressure: 0.019 mmHg at 25°C.

Preparation: This chemical can be prepared by 4-phenyl-but-3-yn-2-ol. This reaction needs reagent MnO₂.

Uses: This chemical can prepare 4c-phenyl-but-3-en-2-one. This reaction needs Lindlar reduction.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)C#Cc1ccccc1
(2)InChI: InChI=1/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3
(3)InChIKey: UPEUQDJSUFHFQP-UHFFFAOYAA

The toxicity data is as follows: