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| CAS No.: | 21055-39-0 |
|---|---|
| Name: | METHYL 2-ISOTHIOCYANATO PROPIONATE |
| Molecular Structure: | |
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| Formula: | C5H7NO2S |
| Molecular Weight: | 145.182 |
| Synonyms: | Propionicacid, 2-isothiocyanato-, methyl ester (7CI,8CI);Propanoic acid,2-isothiocyanato-, methyl ester, (?à)-; |
| Density: | 1.13 g/cm3 |
| Boiling Point: | 198.8 °C at 760 mmHg |
| Flash Point: | 74 °C |
| PSA: | 70.75000 |
| LogP: | 0.65070 |
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Specification
The CAS registry number of Propanoic acid,2-isothiocyanato-, methyl ester is 21055-39-0. This chemical is also named as Methyl 2-isothiocyanatopropanoate. In addition, its molecular formula is C5H7NO2S and molecular weight is 145.18. Its systematic name is called methyl N-(thioxomethylidene)alaninate.
Physical properties about Propanoic acid,2-isothiocyanato-, methyl ester are: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.39; (4)ACD/LogD (pH 7.4): 1.39; (5)ACD/BCF (pH 5.5): 6.66; (6)ACD/BCF (pH 7.4): 6.66; (7)ACD/KOC (pH 5.5): 135.24; (8)ACD/KOC (pH 7.4): 135.24; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.501; (13)Molar Refractivity: 37.83 cm3; (14)Molar Volume: 128.2 cm3; (15)Surface Tension: 32.3 dyne/cm; (16)Density: 1.13 g/cm3; (17)Flash Point: 74 °C; (18)Enthalpy of Vaporization: 43.5 kJ/mol; (19)Boiling Point: 198.8 °C at 760 mmHg; (20)Vapour Pressure: 0.352 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C(/N=C=S)C
(2)InChI: InChI=1/C5H7NO2S/c1-4(6-3-9)5(7)8-2/h4H,1-2H3
(3)InChIKey: LFRBLTIOKKCLSD-UHFFFAOYAN