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77123-56-9

Basic Information
CAS No.: 77123-56-9
Name: 3-ETHYNYLBENZALDEHYDE
Article Data: 18
Molecular Structure:
Molecular Structure of 77123-56-9 (3-ETHYNYLBENZALDEHYDE)
Formula: C9H6O
Molecular Weight: 130.146
Synonyms: 3-Ethynylbenzaldehyde;m-Ethynylbenzaldehyde;3-ethynylbenzaldehyde;3-Ethinylbenzaldehyd;benzaldehyde, 3-ethynyl-;
Density: 1.07 g/cm3
Melting Point: 75-80°C
Boiling Point: 229.2 °C at 760 mmHg
Flash Point: 90.1 °C
Hazard Symbols: T,Xn
Risk Codes: 22-36-43
Safety: 26-36/37
PSA: 17.07000
LogP: 1.48040
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Specification

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 Å2; (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