CAS No.303180-11-2,3,5-PYRAZOLEDICARBOXYLIC ACID MONOHYDRATE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	303180-11-2
Name:	3,5-PYRAZOLEDICARBOXYLIC ACID MONOHYDRATE

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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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