Products Categories
CAS No.: | 77123-56-9 |
---|---|
Name: | 3-ETHYNYLBENZALDEHYDE |
Article Data: | 18 |
Molecular Structure: | |
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 |
What can I do for you?
Get Best Price
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