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CAS No.: | 696-22-0 |
---|---|
Name: | 3-METHYL-1H-PYRAZOLE-5-CARBOXYLIC ACID |
Article Data: | 19 |
Molecular Structure: | |
Formula: | C5H6N2O2 |
Molecular Weight: | 126.115 |
Synonyms: | 3-methyl-1H-pyrazole-5-carboxylic acid;5-Methyl-1H-pyrazole-3-carboxylic acid; |
EINECS: | 206-953-0 |
Density: | 1.404 g/cm3 |
Melting Point: | 236-240℃ |
Boiling Point: | 388.8 °C at 760 mmHg |
Flash Point: | 188.9 °C |
Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
PSA: | 65.98000 |
LogP: | 0.41630 |
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The CAS register number of 1H-Pyrazole-3-carboxylicacid, 5-methyl- is 696-22-0. It also can be called as 3-methyl-1H-pyrazole-5-carboxylic acid and the IUPAC name about this chemical is 5-methyl-1H-pyrazole-3-carboxylic acid. The molecular formula about this chemical is C5H6N2O2 and the molecular weight is 126.11.
Physical properties about 1H-Pyrazole-3-carboxylicacid, 5-methyl- are: (1)ACD/LogP: 0.45; (2)ACD/LogD (pH 5.5): -0.85; (3)ACD/LogD (pH 7.4): -2.41; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 2.11; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 44.12Å2; (12)Index of Refraction: 1.595; (13)Molar Refractivity: 30.53 cm3; (14)Molar Volume: 89.7 cm3; (15)Polarizability: 12.1x10-24cm3; (16)Surface Tension: 71.1 dyne/cm; (17)Enthalpy of Vaporization: 67.29 kJ/mol; (18)Boiling Point: 388.8 °C at 760 mmHg; (19)Vapour Pressure: 9.69E-07 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,5-dimethyl-1H-pyrazole. This reaction will need reagent alkaline potassium permanganate.
Uses of 1H-Pyrazole-3-carboxylicacid, 5-methyl-: it can be used to produce 6-Amino-9-[2-hydroxy-3-(N-methyl-N-2-hydroxyethyl)-amino-propyl]-purin-5-methyl-pyrazol-3-carboxylat with 6-Amino-9-[2-hydroxy-3-(N-methyl-N-2-hydroxyethyl)-amino-propyl]purin at heating. This reaction will need solvent ethanol. The yield is about 78%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1nnc(c1)C
(2)InChI: InChI=1/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
(3)InChIKey: WSMQKESQZFQMFW-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
(5)Std. InChIKey: WSMQKESQZFQMFW-UHFFFAOYSA-N