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| CAS No.: | 881668-70-8 |
|---|---|
| Name: | 5-Chloro-1H-pyrazole-3-carboxylic acid |
| Molecular Structure: | |
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| Formula: | C4H3ClN2O2 |
| Molecular Weight: | 146.533 |
| Synonyms: | 5-Chloropyrazole-3-carboxylicacid;1H-Pyrazole-3-carboxylicacid, 5-chloro-;3-Chloro-1H-pyrazole-5-carboxylic acid; |
| Density: | 1.715 g/cm3 |
| Boiling Point: | 445.622 °C at 760 mmHg |
| Flash Point: | 223.305 °C |
| PSA: | 65.98000 |
| LogP: | 0.76130 |
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- Total:34 Page 1 of 1 1
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Specification
The 5-Chloro-1H-pyrazole-3-carboxylic acid, with the CAS registry number 881668-70-8, is also known as 1H-Pyrazole-3-carboxylicacid, 5-chloro-. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C4H3ClN2O2 and molecular weight is 145.99. What's more, its systematic name is 3-Chloro-1H-pyrazole-5-carboxylic acid.
Physical properties of 5-Chloro-1H-pyrazole-3-carboxylic acid are: (1)ACD/LogP: 1.1; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.13; (4)ACD/LogD (pH 7.4): -2.01; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 65.98 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 30.602 cm3; (15)Molar Volume: 85.46 cm3; (16)Polarizability: 12.132×10-24cm3; (17)Surface Tension: 84.39 dyne/cm; (18)Density: 1.715 g/cm3; (19)Flash Point: 223.305 °C; (20)Enthalpy of Vaporization: 74.156 kJ/mol; (21)Boiling Point: 445.622 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c([nH]nc1Cl)C(=O)O
(2)Std. InChI: InChI=1S/C4H3ClN2O2/c5-3-1-2(4(8)9)6-7-3/h1H,(H,6,7)(H,8,9)
(3)Std. InChIKey: MOTPCOWWOZSEHC-UHFFFAOYSA-N