-
Name
5-ISOTHIAZOLECARBOXYLIC ACID
- EINECS
- CAS No. 10271-85-9
- Article Data10
- CAS DataBase
- 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
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 1,2-Thiazole-5-carboxylic acid;5-Isothiazolecarboxylic acid;
- PSA 78.43000
- LogP 0.84130
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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