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116153-81-2

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Basic Information
CAS No.: 116153-81-2
Name: 5-(2-FURYL)-4H-PYRAZOLE-3-CARBOXYLIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 116153-81-2 (5-(2-FURYL)-4H-PYRAZOLE-3-CARBOXYLIC ACID)
Formula: C8H6N2O3
Molecular Weight: 178.14
Synonyms: Pyrazole-3(or5)-carboxylic acid, 5(or 3)-(2-furyl)- (6CI);5-(2-Furyl)-1H-pyrazole-3-carboxylic acid;
Density: 1.465 g/cm3
Melting Point: 216-218 °C
Boiling Point: 488 °C at 760 mmHg
Flash Point: 248.9 °C
Hazard Symbols: Xn
Risk Codes:  Harmful:;
">  Harmful:;
Safety: 22-26-36/37/39
PSA: 79.12000
LogP: 1.36790
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Specification

The 1H-Pyrazole-3-carboxylicacid, 5-(2-furanyl)-, with the CAS registry number of 116153-81-2, is also known as 5-(2-Furyl)-1H-pyrazole-3-carboxylic acid. This chemical's molecular formula is C8H6N2O3 and molecular weight is 178.14. What's more, its systematic name is called 5-(Furan-2-yl)-1H-pyrazole-3-carboxylic acid.

Physical properties about 1H-Pyrazole-3-carboxylicacid, 5-(2-furanyl)- are: (1)ACD/LogP: 1.08; (2)ACD/BCF (pH 5.5): 1; (3)# of Rule of 5 Violations: 0; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3.54; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 57.26 Å2; (11)Index of Refraction: 1.617; (12)Molar Refractivity: 42.59 cm3; (13)Molar Volume: 121.5 cm3; (14)Surface Tension: 69 dyne/cm; (15)Density: 1.465 g/cm3; (16)Flash Point: 248.9 °C; (17)Enthalpy of Vaporization: 79.42 kJ/mol; (18)Boiling Point: 488 °C at 760 mmHg; (19)Vapour Pressure: 2.45E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c2nnc(c1occc1)c2
(2) InChI: InChI=1/C8H6N2O3/c11-8(12)6-4-5(9-10-6)7-2-1-3-13-7/h1-4H,(H,9,10)(H,11,12)
(3) InChIKey: GKPSFQIKCROJOB-UHFFFAOYAG