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| CAS No.: | 129746-42-5 |
|---|---|
| Name: | 3-THIEN-3-YLBENZALDEHYDE |
| Article Data: | 4 |
| Molecular Structure: | |
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|
|
| Formula: | C11H8OS |
| Molecular Weight: | 188.25 |
| Synonyms: | 3-(3-Thienyl)benzaldehyde; |
| EINECS: | 604-604-1 |
| Density: | 1.207g/cm3 |
| Melting Point: | 48 °C |
| Boiling Point: | 302.865 °C at 760 mmHg |
| Flash Point: | 114.963 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 45.31000 |
| LogP: | 3.22760 |
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Specification
The 3-Thiophen-3-ylbenzaldehyde is an organic compound with the formula C11H8OS. The IUPAC name of this chemical is 3-thiophen-3-ylbenzaldehyde. With the CAS registry number 129746-42-5, it is also named as Benzaldehyde, 3-(3-thienyl)-.
Physical properties about 3-Thiophen-3-ylbenzaldehyde are: (1)ACD/LogP: 2.59; (2)ACD/LogD (pH 5.5): 2.591; (3)ACD/LogD (pH 7.4): 2.591; (4)ACD/BCF (pH 5.5): 54.843; (5)ACD/BCF (pH 7.4): 54.843; (6)ACD/KOC (pH 5.5): 611.616; (7)ACD/KOC (pH 7.4): 611.616; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 45.31 Å2; (11)Index of Refraction: 1.638; (12)Molar Refractivity: 55.982 cm3; (13)Molar Volume: 155.864 cm3; (14)Polarizability: 22.193×10-24cm3; (15)Surface Tension: 47.345 dyne/cm; (16)Density: 1.208 g/cm3; (17)Flash Point: 114.963 °C; (18)Enthalpy of Vaporization: 54.311 kJ/mol; (19)Boiling Point: 302.865 °C at 760 mmHg; (20)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc(c1)c2ccsc2)C=O
(2)InChI: InChI=1/C11H8OS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-8H
(3)InChIKey: HOQKGZHXQLZFBT-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C11H8OS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-8H
(5)Std. InChIKey: HOQKGZHXQLZFBT-UHFFFAOYSA-N