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5-Isothiazolecarboxylicacid

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Name

5-Isothiazolecarboxylicacid

EINECS
CAS No. 10271-85-9 Density 1.525 g/cm3
Solubility Melting Point 196-200℃ (分解)
Formula C4H3NO2S Boiling Point 178.4 °C at 760 mmHg
Molecular Weight 129.14 Flash Point 61.7 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 10271-85-9 (5-Isothiazolecarboxylicacid) Hazard Symbols
Synonyms

1,2-Thiazole-5-carboxylic acid;5-Isothiazolecarboxylic acid;

 

5-Isothiazolecarboxylicacid Specification

The 5-Isothiazolecarboxylicacid, with the CAS registry number 10271-85-9, is also known as 1,2-Thiazole-5-carboxylic acid. This chemical's molecular formula is C4H3NO2S and molecular weight is 129.14. What's more, its systematic name is Isothiazole-5-carboxylic acid.

Physical properties of 5-Isothiazolecarboxylicacid are: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.18; (4)ACD/LogD (pH 7.4): -2.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 67.43 Å2; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 29.65 cm3; (15)Molar Volume: 84.6 cm3; (16)Polarizability: 11.75×10-24 cm3; (17)Surface Tension: 72 dyne/cm; (18)Density: 1.525 g/cm3; (19)Flash Point: 61.7 °C; (20)Enthalpy of Vaporization: 43.85 kJ/mol; (21)Boiling Point: 178.4 °C at 760 mmHg; (22)Vapour Pressure: 0.65 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1sncc1
(2)InChI: InChI=1/C4H3NO2S/c6-4(7)3-1-2-5-8-3/h1-2H,(H,6,7)
(3)InChIKey: GGYXPOOZYZHPLB-UHFFFAOYAT

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