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CAS No.: | 84547-87-5 |
---|---|
Name: | 1H-Pyrazole-3-carboxylicacid,4-chloro-(9CI) |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C4H3ClN2O2 |
Molecular Weight: | 146.53 |
Synonyms: | 4-Chloro-1H-pyrazole-3-carboxylicacid;4-Chloro-1H-pyrazole-5-carboxylic acid;4-Chloropyrazole-3-carboxylic acid; |
Density: | 1.714 g/cm3 |
Melting Point: | 255-260°C |
Boiling Point: | 389.8 °C at 760 mmHg |
Flash Point: | 189.5 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 65.98000 |
LogP: | 0.76130 |
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The 1H-Pyrazole-3-carboxylicacid, 4-chloro-, with the CAS registry number 84547-87-5, is also known as 4-Chloropyrazole-3-carboxylic acid. It belongs to the product category of Carboxylicacid. This chemical's molecular formula is C4H3ClN2O2 and molecular weight is 146.53. What's more, its systematic name is 4-chloro-1H-pyrazole-5-carboxylic acid.
Physical properties of 1H-Pyrazole-3-carboxylicacid, 4-chloro- are: (1)ACD/LogP: 0.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.76; (4)ACD/LogD (pH 7.4): -3.01; (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: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.12 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 30.6 cm3; (15)Molar Volume: 85.4 cm3; (16)Polarizability: 12.13×10-24cm3; (17)Surface Tension: 84.3 dyne/cm; (18)Density: 1.714 g/cm3; (19)Flash Point: 189.5 °C; (20)Enthalpy of Vaporization: 67.41 kJ/mol; (21)Boiling Point: 389.8 °C at 760 mmHg; (22)Vapour Pressure: 8.98E-07 mmHg at 25°C.
Preparation of 1H-Pyrazole-3-carboxylicacid, 4-chloro-: this chemical can be prepared by 4-chloro-3-methyl-1(2)H-pyrazole at the temperature of 60 °C. This reaction will need reagent KMnO4 and solvent H2O. The yield is about 40%.
Uses of 1H-Pyrazole-3-carboxylicacid, 4-chloro-: it can be used to produce 4-chloro-3(5)-nitropyrazole-5(3)-carboxylic acid at the temperature of 65 - 70 °C. It will need reagent 99% HNO3, 20% oleum with the reaction time of 2 hours. The yield is about 83.1%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cnnc1C(=O)O
(2)InChI: InChI=1S/C4H3ClN2O2/c5-2-1-6-7-3(2)4(8)9/h1H,(H,6,7)(H,8,9)
(3)InChIKey: ZOLUACWHRMUETA-UHFFFAOYSA-N