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| CAS No.: | 3112-31-0 |
|---|---|
| Name: | 3,5-PYRAZOLEDICARBOXYLIC ACID |
| Article Data: | 30 |
| Molecular Structure: | |
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| Formula: | C5H4N2O4 |
| Molecular Weight: | 156.098 |
| Synonyms: | Pyrazole-3,5-dicarboxylic acid; |
| EINECS: | 221-474-7 |
| Density: | 1.814 g/cm3 |
| Melting Point: | 292-295 °C (dec.)(lit.) |
| Boiling Point: | 614.4 °C at 760 mmHg |
| Flash Point: | 325.4 °C |
| Appearance: | white crystalline powder |
| Risk Codes: | 36/37/38 |
| Safety: | 22-24/25 |
| PSA: | 103.28000 |
| LogP: | -0.19390 |
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Specification
The CAS register number of 1H-Pyrazole-3,5-dicarboxylicacid is 3112-31-0. It also can be called as Pyrazole-3,5-dicarboxylic acid monohydrate and the IUPAC name about this chemical is 1H-pyrazole-3,5-dicarboxylic acid. The molecular formula about this chemical is C5H4N2O4 and the molecular weight is 156.1. It belongs to the following product categories which include Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Pyrazoles and so on.
Physical properties about 1H-Pyrazole-3,5-dicarboxylicacid are: (1)ACD/LogP: -0.24; (2)ACD/LogD (pH 5.5): -4; (3)ACD/LogD (pH 7.4): -4.39; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 70.42Å2; (12)Index of Refraction: 1.683; (13)Molar Refractivity: 32.63 cm3; (14)Molar Volume: 86 cm3; (15)Polarizability: 12.93x10-24cm3; (16)Surface Tension: 120.8 dyne/cm; (17)Flash Point: 325.4 °C; (18)Enthalpy of Vaporization: 95.85 kJ/mol; (19)Boiling Point: 614.4 °C at 760 mmHg; (20)Vapour Pressure: 5.95E-16 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,5-dimethyl-1H-pyrazole. This reaction will need reagent potassium permanganate and alkali.
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Uses of p1H-Pyrazole-3,5-dicarboxylicacid: it can be used to produce 1H-pyrazole-3,5-dicarboxylic acid dimethyl ester with methanol. This reaction will need reagent hydrochloric acid.
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When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, please do not breathe dust and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1nnc(C(=O)O)c1
(2)InChI: InChI=1/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
(3)InChIKey: YDMVPJZBYSWOOP-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C5H4N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
(5)Std. InChIKey: YDMVPJZBYSWOOP-UHFFFAOYSA-N