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1H-Pyrazole-3,5-dicarboxylicacid, hydrate (1:1)

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Name

1H-Pyrazole-3,5-dicarboxylicacid, hydrate (1:1)

EINECS 221-474-7
CAS No. 303180-11-2 Density 1.814g/cm3
PSA 112.51000 LogP -0.25820
Solubility N/A Melting Point 292-295 °C (dec.)(lit.)
Formula C5H6N2O5 Boiling Point 614.4 °C at 760 mmHg
Molecular Weight 174.11 Flash Point 325.4 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 303180-11-2 (3,5-PYRAZOLEDICARBOXYLIC ACID MONOHYDRATE) Hazard Symbols N/A
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);

 

1H-Pyrazole-3,5-dicarboxylicacid, hydrate (1:1) Specification

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

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