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90617-39-3

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Basic Information
CAS No.: 90617-39-3
Name: 1-PHENYL-1H-5-(2'-HYDROXY-5'-METHYLPHENYL)PYRAZOLE
Molecular Structure:
Molecular Structure of 90617-39-3 (1-PHENYL-1H-5-(2'-HYDROXY-5'-METHYLPHENYL)PYRAZOLE)
Formula: C16H14N2O
Molecular Weight: 250.3
Synonyms: NSC 601993;4-Methyl-2-(2-phenylpyrazol-3-yl)phenol;
Density: 1.15 g/cm3
Boiling Point: 411.1 °C at 760 mmHg
Flash Point: 202.5 °C
PSA: 38.05000
LogP: 3.55330
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Specification

The Phenol,4-methyl-2-(1-phenyl-1H-pyrazol-5-yl)-, with the CAS registry number 90617-39-3, is also known as 1-Phenyl-1h-5-(2'-hydroxy-5'-methylphenyl)pyrazole. It belongs to the product categories of Imidazoles; Pyrroles; Pyrazoles; Pyrrolidines. This chemical's molecular formula is C16H14N2O and molecular weight is 250.3. What's more, its systematic name is called 4-Methyl-2-(2-phenylpyrazol-3-yl)phenol.

Physical properties about Phenol,4-methyl-2-(1-phenyl-1H-pyrazol-5-yl)- are: (1) ACD/LogP: 3.70; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.7; (4) ACD/LogD (pH 7.4): 3.7; (5) ACD/BCF (pH 5.5): 379.95; (6) ACD/BCF (pH 7.4): 378.38; (7) ACD/KOC (pH 5.5): 2444.37; (8) ACD/KOC (pH 7.4): 2434.28; (9) #H bond acceptors: 3; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 38.05 Å2; (13)Index of Refraction: 1.622; (14) Molar Refractivity: 76.31 cm3; (15) Molar Volume: 216.5 cm3; (16) Surface Tension: 44.6 dyne/cm; (17) Density: 1.15 g/cm3; (18) Flash Point: 202.5 °C; (19) Enthalpy of Vaporization: 68.94 kJ/mol; (20) Boiling Point: 411.1 °C at 760 mmHg; (21) Vapour Pressure: 2.4E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc1ccc(c(c1)c2ccnn2c3ccccc3)O
(2) InChI: InChI=1/C16H14N2O/c1-12-7-8-16(19)14(11-12)15-9-10-17-18(15)13-5-3-2-4-6-13/h2-11,19H,1H3
(3) InChIKey: KJQPHCSLONHFTM-UHFFFAOYAV