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904665-39-0

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Basic Information
CAS No.: 904665-39-0
Name: Phenol, 3-(1H-pyrazol-3-yl)-
Article Data: 2
Molecular Structure:
Molecular Structure of 904665-39-0 (Phenol, 3-(1H-pyrazol-3-yl)-)
Formula: C9H8N2O
Molecular Weight: 160.17
Synonyms: 3-(1H-Pyrazol-3-yl)phenol;3-(2H-Pyrazol-3-yl)-phenol;Phenol, 3-(1H-pyrazol-3-yl)-
Density: 1.285 g/cm3
Boiling Point: 381.028 °C at 760 mmHg
Flash Point: 184.239 °C
Appearance: Off white to white powder
PSA: 48.91000
LogP: 1.78230
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Specification

The 3-(1H-Pyrazol-5-yl)phenol, with the CAS registry number 904665-39-0. This chemical's molecular formula is C9H8N2O and molecular weight is 160.17. Its systematic name is 2-(1H-Pyrazol-3-yl)phenol.

Physical properties about 3-(1H-Pyrazol-5-yl)phenol are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 87; (8)ACD/KOC (pH 7.4): 85; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.91 Å2; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 45.251 cm3; (15)Molar Volume: 124.694 cm3; (16)Polarizability: 17.939×10-24 cm3; (17)Surface Tension: 61.645 dyne/cm; (18)Density: 1.285 g/cm3; (19)Flash Point: 184.239 °C; (20)Enthalpy of Vaporization: 65.39 kJ/mol; (21)Boiling Point: 381.028 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Oc1ccccc1c2ccnn2
(2) InChI: InChI=1/C9H8N2O/c12-9-4-2-1-3-7(9)8-5-6-10-11-8/h1-6,12H,(H,10,11)
(3) InChIKey: InChI=1S/C9H8N2O/c12-9-4-2-1-3-7(9)8-5-6-10-11-8/h1-6,12H,(H,10,11)