Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Methyl 2-cyano-2-(3-tetrahydrothienylidene)acetate |
EINECS | N/A |
CAS No. | 40548-04-7 | Density | 1.277g/cm3 |
PSA | 75.39000 | LogP | 1.11648 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H9NO2S | Boiling Point | 332.8 °C at 760 mmHg |
Molecular Weight | 183.231 | Flash Point | 155.1 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Aceticacid, cyano(dihydro-3(2H)-thienylidene)-, methyl ester (9CI); |
Article Data | 3 |
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