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CAS No.: | 595610-50-7 |
---|---|
Name: | 5-(3-CHLOROPHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H7ClN2O2 |
Molecular Weight: | 222.631 |
Synonyms: | 5-(3-Chlorophenyl)-1H-pyrazole-3-carboxylic acid; |
Density: | 1.477 g/cm3 |
Melting Point: | 238-240℃ |
Boiling Point: | 520.879 °C at 760 mmHg |
Flash Point: | 268.818 °C |
Risk Codes: | 20/21/22 |
Safety: | 7/8-36/37 |
PSA: | 65.98000 |
LogP: | 2.42830 |
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The 1H-Pyrazole-3-carboxylicacid, 5-(3-chlorophenyl)-, with the CAS registry number of 595610-50-7, is also known as 5-(3-Chlorophenyl)-1H-pyrazole-3-carboxylic acid, 97%. This chemical's molecular formula is C10H7ClN2O2 and molecular weight is 222.63. What's more, its systematic name is called 5-(3-Chlorophenyl)-1H-pyrazole-3-carboxylic acid.
Physical properties about 1H-Pyrazole-3-carboxylicacid, 5-(3-chlorophenyl)- are: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.796; (4)ACD/LogD (pH 7.4): 0.403; (5)ACD/BCF (pH 5.5): 5.643; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 42.243; (8)ACD/KOC (pH 7.4): 1.712; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 65.98 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 55.194 cm3; (15)Molar Volume: 150.745 cm3; (16)Surface Tension: 67.686 dyne/cm; (17)Density: 1.477 g/cm3; (18)Flash Point: 268.818 °C; (19)Enthalpy of Vaporization: 83.585 kJ/mol; (20)Boiling Point: 520.879 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: c1cc(cc(c1)Cl)c2cc(n[nH]2)C(=O)O
(2) InChI: InChI=1/C10H7ClN2O2/c11-7-3-1-2-6(4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
(3) InChIKey: XJZLQBGNAQXXGE-UHFFFAOYAH