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| CAS No.: | 822-82-2 |
|---|---|
| Name: | 4-Carboxyisothiazole |
| Molecular Structure: | |
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| Formula: | C4H3NO2S |
| Molecular Weight: | 129.139 |
| Synonyms: | 4-Carboxyisothiazole; |
| Density: | 1.525 g/cm3 |
| Melting Point: | 162 °C |
| Boiling Point: | 175.82 °C at 760 mmHg |
| Flash Point: | 60.134 °C |
| PSA: | 78.43000 |
| LogP: | 0.84130 |
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Specification
This chemical is called 4-Isothiazolecarboxylicacid, and its systematic name is 1,2-Thiazole-4-carboxylic acid. With the molecular formula of C4H3NO2S, its molecular weight is 129.14. The CAS registry number of the chemical is 822-82-2. Additionally, its product category is API intermediates.
Other characteristics of 4-Isothiazolecarboxylicacid can be summarised as followings: (1)ACD/LogP: 0.92; (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: 1; (10)Polar Surface Area: 78.43 Å2; (11)Index of Refraction: 1.618; (12)Molar Refractivity: 29.658 cm3; (13)Molar Volume: 84.666 cm3; (14)Polarizability: 11.758×10-24cm3; (15)Surface Tension: 72.094 dyne/cm; (16)Density: 1.525 g/cm3; (17)Flash Point: 60.134 °C; (18)Enthalpy of Vaporization: 43.583 kJ/mol; (19)Boiling Point: 175.82 °C at 760 mmHg; (20)Vapour Pressure: 0.745 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: OC(=O)c1csnc1
2.InChI: InChI=1/C4H3NO2S/c6-4(7)3-1-5-8-2-3/h1-2H,(H,6,7)
3.InChIKey: PCXTYKGTWQCNJI-UHFFFAOYAX
4.Std. InChI: InChI=1S/C4H3NO2S/c6-4(7)3-1-5-8-2-3/h1-2H,(H,6,7)
5.Std. InChIKey: PCXTYKGTWQCNJI-UHFFFAOYSA-N