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121911-71-5

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Basic Information
CAS No.: 121911-71-5
Name: VX-770
Molecular Structure:
Molecular Structure of 121911-71-5 (VX-770)
Formula: C16H14N2O
Molecular Weight: 250.30
Synonyms: VX-770;
Density: 1.214 g/cm3
Melting Point: 177℃
Boiling Point: 481.243 °C at 760 mmHg
Flash Point: 244.847 °C
PSA: 48.91000
LogP: 3.75770
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Specification

The Phenol, 5-methyl-2-(5-phenyl-1H-pyrazol-3-yl)-, with the CAS registry number 121911-71-5, is also known as VX-770. This chemical's molecular formula is C16H14N2O and molecular weight is 250.30. What's more, its systematic name is called 5-Methyl-2-(5-phenyl-1H-pyrazol-3-yl)phenol.

Physical properties about Phenol, 5-methyl-2-(5-phenyl-1H-pyrazol-3-yl)- are: (1)ACD/LogP: 3.842; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.83; (5)ACD/BCF (pH 5.5): 489.28; (6)ACD/BCF (pH 7.4): 471.41; (7)ACD/KOC (pH 5.5): 2928.89; (8)ACD/KOC (pH 7.4): 2821.95; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 48.91 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 74.668 cm3; (15)Molar Volume: 206.254 cm3; (16)Polarizability: 29.601×10-24cm3; (17)Surface Tension: 54.498 dyne/cm; (18)Density: 1.214 g/cm3; (19)Flash Point: 244.847 °C; (20)Enthalpy of Vaporization: 77.433 kJ/mol; (21)Boiling Point: 481.243 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Cc3ccc(c1cc(nn1)c2ccccc2)c(O)c3
(2) InChI: InChI=1S/C16H14N2O/c1-11-7-8-13(16(19)9-11)15-10-14(17-18-15)12-5-3-2-4-6-12/h2-10,19H,1H3,(H,17,18)
(3) InChIKey: UITPHBJALGIKSW-UHFFFAOYSA-N