-
Name
Ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate
- EINECS
- CAS No. 64837-49-6
- Article Data3
- CAS DataBase
- Density 1.462 g/cm3
- Solubility
- Melting Point 29 °C
- Formula C5H5ClN2O2S
- Boiling Point 288.2 °C at 760 mmHg
- Molecular Weight 192.626
- Flash Point 128.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 5-Chloro-[1,3,4]thiadiazole-2-carboxylicacid ethyl ester;Ethyl 2-chloro-1,3,4-thiadiazole-5-carboxylate;Ethyl5-chloro-1,3,4-thiadiazole-2-carboxylate;
- PSA 80.32000
- LogP 1.36820
Ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate Specification
The Systematic name about this chemical is ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate. The cas register number of Ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate is 64837-49-6. It also can be called as 1,3,4-thiadiazole-2-carboxylic acid, 5-chloro-, ethyl ester.
Physical properties about Ethyl 5-chloro-1,3,4-thiadiazole-2-carboxylate are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.2; (6)ACD/BCF (pH 7.4): 18.2; (7)ACD/KOC (pH 5.5): 277.73; (8)ACD/KOC (pH 7.4): 277.73; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 80.32Å2; (13)Index of Refraction: 1.552; (14)Molar Refractivity: 42.12 cm3; (15)Molar Volume: 131.7 cm3; (16)Surface Tension: 55.3 dyne/cm; (17)Density: 1.462 g/cm3; (18)Flash Point: 128.1 °C; (19)Enthalpy of Vaporization: 52.74 kJ/mol; (20)Boiling Point: 288.2 °C at 760 mmHg; (21)Vapour Pressure: 0.00237 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OCC)c1nnc(Cl)s1
2.InChI: InChI=1/C5H5ClN2O2S/c1-2-10-4(9)3-7-8-5(6)11-3/h2H2,1H3
3.InChIKey: YQWCUJDSRXQJRN-UHFFFAOYAI
4.Std. InChI: InChI=1S/C5H5ClN2O2S/c1-2-10-4(9)3-7-8-5(6)11-3/h2H2,1H3
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