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CAS No.: | 40548-04-7 |
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Name: | Methyl 2-cyano-2-(3-tetrahydrothienylidene)acetate |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H9NO2S |
Molecular Weight: | 183.231 |
Synonyms: | Aceticacid, cyano(dihydro-3(2H)-thienylidene)-, methyl ester (9CI); |
Density: | 1.277g/cm3 |
Boiling Point: | 332.8 °C at 760 mmHg |
Flash Point: | 155.1 °C |
PSA: | 75.39000 |
LogP: | 1.11648 |
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The Methyl 2-cyano-2-(3-tetrahydrothienylidene)acetate with cas registry number of 40548-04-7, has the systematic name of methyl cyano(dihydrothiophen-3(2H)-ylidene)acetate. And it is also named tetrahydrothiophen-3-ylidenacetate.
Physical properties about this chemical are: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.57; (6)ACD/BCF (pH 7.4): 2.57; (7)ACD/KOC (pH 5.5): 68.43; (8)ACD/KOC (pH 7.4): 68.43; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 75.39 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 46.4 cm3; (15)Molar Volume: 143.4 cm3; (16)Polarizability: 18.39×10-24cm3; (17)Surface Tension: 53.6 dyne/cm; (18)Enthalpy of Vaporization: 57.56 kJ/mol; (19)Vapour Pressure: 0.000142 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C(C#N)=C1CCSC1;
(2)InChI: InChI=1/C8H9NO2S/c1-11-8(10)7(4-9)6-2-3-12-5-6/h2-3,5H2,1H3;
(3)InChIKey: RCOYMKATAQYOSH-UHFFFAOYAO;
(4)Std. InChI: InChI=1S/C8H9NO2S/c1-11-8(10)7(4-9)6-2-3-12-5-6/h2-3,5H2,1H3;
(5)Std. InChIKey: RCOYMKATAQYOSH-UHFFFAOYSA-N