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| CAS No.: | 797027-83-9 |
|---|---|
| Name: | 2H-PYRAZOLE-3-CARBOXYLIC ACID |
| Article Data: | 50 |
| Molecular Structure: | |
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| Formula: | C4H4N2O2 |
| Molecular Weight: | 112.088 |
| Synonyms: | 1H-Pyrazole-5-carboxylic acid;3-Carboxypyrazole; |
| Density: | 1.524 g/cm3 |
| Boiling Point: | 417.1 °C at 760 mmHg |
| Flash Point: | 206.1 °C |
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Specification
The 2H-Pyrazole-3-carboxylic acid with the CAS number 797027-83-9 is also called 3-Carboxypyrazole. The systematic name is 1H-pyrazole-3-carboxylic acid. Its molecular formula is C4H4N2O2. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the 2H-Pyrazole-3-carboxylic acid are: (1)ACD/LogP: -0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.73; (4)ACD/LogD (pH 7.4): -3.03; (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: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 25.7 cm3; (15)Molar Volume: 73.5 cm3; (16)Polarizability: 10.19×10-24cm3; (17)Surface Tension: 84.9 dyne/cm; (18)Enthalpy of Vaporization: 70.69 kJ/mol; (19)Vapour Pressure: 1.05×10-7 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccnn1
(2)InChI: InChI=1/C4H4N2O2/c7-4(8)3-1-2-5-6-3/h1-2H,(H,5,6)(H,7,8)
(3)InChIKey: KOPFEFZSAMLEHK-UHFFFAOYAF