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CAS No.: | 690631-98-2 |
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Name: | 5-(3-HYDROXY-PHENYL)-1H-PYRAZOLE-3-CARBOXYLIC ACID |
Molecular Structure: | |
Formula: | C10H8N2O3 |
Molecular Weight: | 204.18 |
Synonyms: | 5-(3-Hydroxy-phenyl)-1H-pyrazole-3-carboxylic acid;3-(3-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid; |
Density: | 1.487 g/cm3 |
Melting Point: | 256 °C |
Boiling Point: | 597.7 °C at 760 mmHg |
Flash Point: | 315.3 °C |
Hazard Symbols: | Xi |
PSA: | 86.21000 |
LogP: | 1.48050 |
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The 1H-Pyrazole-3-carboxylicacid, 5-(3-hydroxyphenyl)-, with the CAS registry number 690631-98-2, is also known as 5-(3-Hydroxy-phenyl)-1H-pyrazole-3-carboxylic acid. This chemical's molecular formula is C10H8N2O3 and formula weight is 204.18. What's more, its IUPAC name is 3-(3-hydroxyphenyl)-1H-pyrazole-5-carboxylic acid.
Physical properties of 1H-Pyrazole-3-carboxylicacid, 5-(3-hydroxyphenyl)- are: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.63; (4)ACD/LogD (pH 7.4): -1.86; (5)ACD/BCF (pH 5.5): 1; (6)ACD/KOC (pH 5.5): 1.61 ; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 53.35 Å2; (11)Index of Refraction: 1.685; (12)Molar Refractivity: 52.18 cm3; (13)Molar Volume: 137.2 cm3; (14)Surface Tension: 80.8 dyne/cm; (15)Density: 1.487 g/cm3; (16)Flash Point: 315.3 °C; (17)Enthalpy of Vaporization: 93.61 kJ/mol; (18)Boiling Point: 597.7 °C at 760 mmHg; (19)Vapour Pressure: 3.92E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(nn1)c2cc(O)ccc2
(2)InChI: InChI=1S/C10H8N2O3/c13-7-3-1-2-6(4-7)8-5-9(10(14)15)12-11-8/h1-5,13H,(H,11,12)(H,14,15)
(3)InChIKey: KOWRVFWZCLHEIU-UHFFFAOYSA-N