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| CAS No.: | 55817-29-3 |
|---|---|
| Name: | 2-(Cyanomethylthio)acetic acid |
| Article Data: | 8 |
| Molecular Structure: | |
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| Formula: | C4H5NO2S |
| Molecular Weight: | 131.155 |
| Synonyms: | Aceticacid, [(cyanomethyl)thio]- (9CI);(Cyanomethylthio)acetic acid;2-(Cyanomethylthio)acetic acid; |
| Density: | 1.358g/cm3 |
| Boiling Point: | 329.01 °C at 760 mmHg |
| Flash Point: | 152.78 °C |
| PSA: | 86.39000 |
| LogP: | 0.32778 |
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- Total:35 Page 1 of 1 1
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Specification
The 2-(Cyanomethylthio)acetic acid with cas registry number of 55817-29-3, belongs to the following product categories: (1)Pharmaceutical Intermediates; (2)(intermediate of cefmetazole). It has the systematic name of [(cyanomethyl)sulfanyl]acetic acid. And it is also named acetic acid, 2-[(cyanomethyl)thio]-.
Physical properties about this chemical are: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 86.39 Å2; (11)Index of Refraction: 1.535; (12)Molar Refractivity: 30.056 cm3; (13)Molar Volume: 96.54 cm3; (14)Polarizability: 11.915×10-24cm3; (15)Surface Tension: 63.052 dyne/cm; (16)Enthalpy of Vaporization: 62.818 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)CSCC#N;
(2)InChI: InChI=1/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7);
(3)InChIKey: JRRFRAHROZUYJH-UHFFFAOYAX;
(4)Std. InChI: InChI=1S/C4H5NO2S/c5-1-2-8-3-4(6)7/h2-3H2,(H,6,7);
(5)Std. InChIKey: JRRFRAHROZUYJH-UHFFFAOYSA-N