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116247-03-1

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Basic Information
CAS No.: 116247-03-1
Name: 2-PYRID-3-YL-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID
Article Data: 2
Molecular Structure:
Molecular Structure of 116247-03-1 (2-PYRID-3-YL-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID)
Formula: C9H8N2O2S
Molecular Weight: 208.241
Synonyms: 2-(pyridin-3-yl)-4,5-dihydrothiazole-4-carboxylic acid;
Density: 1.49 g/cm3
Melting Point: 180 °C
Boiling Point: 452.1 °C at 760 mmHg
Flash Point: 227.2 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 87.85000
LogP: 0.46380
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Specification

The 4-Thiazolecarboxylicacid, 4,5-dihydro-2-(3-pyridinyl)-, with the CAS registry number 116247-03-1, is also known as 2-(pyridin-3-yl)-4,5-dihydrothiazole-4-carboxylic acid. This chemical's molecular formula is C9H8N2O2S and molecular weight is 208.24. What's more, its systematic name is 2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Physical properties of 4-Thiazolecarboxylicacid, 4,5-dihydro-2-(3-pyridinyl)- are: (1)ACD/LogP: -0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.97; (4)ACD/LogD (pH 7.4): -4.3; (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: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 76.85 Å2; (13)Index of Refraction: 1.714; (14)Molar Refractivity: 54.54 cm3; (15)Molar Volume: 138.9 cm3; (16)Polarizability: 21.62×10-24 cm3; (17)Surface Tension: 63.7 dyne/cm; (18)Density: 1.49 g/cm3; (19)Flash Point: 227.2 °C; (20)Enthalpy of Vaporization: 74.95 kJ/mol; (21)Boiling Point: 452.1 °C at 760 mmHg; (22)Vapour Pressure: 5.83×10-9 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C1/N=C(\SC1)c2cnccc2
(2)InChI: InChI=1/C9H8N2O2S/c12-9(13)7-5-14-8(11-7)6-2-1-3-10-4-6/h1-4,7H,5H2,(H,12,13)
(3)InChIKey: LJGAQGZEJDQDAU-UHFFFAOYAR