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CAS No.: | 303180-11-2 |
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Name: | 3,5-PYRAZOLEDICARBOXYLIC ACID MONOHYDRATE |
Molecular Structure: | |
Formula: | C5H6N2O5 |
Molecular Weight: | 174.11 |
Synonyms: | 1H-Pyrazole-3,5-dicarboxylicacid, monohydrate (9CI);3,5-Pyrazoledicarboxylic acid monohydrate;1H-pyrazole-3,5-dicarboxylic acid hydrate;1H-pyrazole-3,5-dicarboxylic acid hydrate;1H-Pyrazole-3,5-dicarboxylic acid hydrate (1:1);1H-pyrazole-3,5-dicarboxylic acid, hydrate (1:1); |
EINECS: | 221-474-7 |
Density: | 1.814g/cm3 |
Melting Point: | 292-295 °C (dec.)(lit.) |
Boiling Point: | 614.4 °C at 760 mmHg |
Flash Point: | 325.4 °C |
Safety: | 22-24/25 |
PSA: | 112.51000 |
LogP: | -0.25820 |
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The 1H-Pyrazole-3,5-dicarboxylicacid, hydrate (1:1), with the CAS registry number 303180-11-2 and EINECS registry number 221-474-7, has the systematic name of 3,5-pyrazoledicarboxylic acid monohydrate. It always used for organic synthesis. And the molecular formula of the chemical is C5H6N2O5. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes.
The characteristics of 1H-Pyrazole-3,5-dicarboxylicacid, hydrate (1:1) are as followings: (1)ACD/LogP: -0.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4.39; (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: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 70.42 Å2; (13)Flash Point: 325.4 °C; (14)Enthalpy of Vaporization: 95.85 kJ/mol; (15)Boiling Point: 614.4 °C at 760 mmHg; (16)Vapour Pressure: 5.95E-16 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1nnc(C(=O)O)c1.O
(2)InChI: InChI=1/C5H4N2O4.H2O/c8-4(9)2-1-3(5(10)11)7-6-2;/h1H,(H,6,7)(H,8,9)(H,10,11);1H2
(3)InChIKey: GLINCONFUZIMCN-UHFFFAOYAN