Cas 77123-56-9 Peptides Steroids 3 Ethynylbenzaldehyde 98% Purity ISO9001

The Benzaldehyde,3-ethynyl-, with the CAS registry number 77123-56-9, has the systematic name and IUPAC name of 3-ethynylbenzaldehyde. It belongs to the product category of Aldehyde. And the molecular formula of the chemical is C₉H₆O.

The characteristics of Benzaldehyde,3-ethynyl- are as followings: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 14.27; (6)ACD/BCF (pH 7.4): 14.27; (7)ACD/KOC (pH 5.5): 233.34; (8)ACD/KOC (pH 7.4): 233.34; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Ų; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 38.78 cm³; (15)Molar Volume: 121 cm³; (16)Polarizability: 15.37×10^-24cm³; (17)Surface Tension: 43.2 dyne/cm; (18)Density: 1.07 g/cm³; (19)Flash Point: 90.1 °C; (20)Enthalpy of Vaporization: 46.58 kJ/mol; (21)Boiling Point: 229.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0703 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1) SMILES: O=Cc1cccc(C#C)c1
(2) InChI: InChI=1/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H
(3) InChIKey: IGIUWNVGCVCNPV-UHFFFAOYAJ