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941716-86-5

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Basic Information
CAS No.: 941716-86-5
Name: 3-(1-Methyl-1H-pyrazol-5-yl)phenyl isocyanate
Molecular Structure:
Molecular Structure of 941716-86-5 (3-(1-Methyl-1H-pyrazol-5-yl)phenyl isocyanate)
Formula: C11H9N3O
Molecular Weight: 199.212
Synonyms: 3-(1-Methyl-1H-pyrazol-5-yl)phenyl isocyanate 97%;
Density: 1.17 g/cm3
Boiling Point: 352.3 °C at 760 mmHg
Flash Point: 166.9 °C
Hazard Symbols: T
Risk Codes: 25
Safety: 45
PSA: 47.25000
LogP: 2.05440
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Specification

The 1H-Pyrazole,5-(3-isocyanatophenyl)-1-methyl-, with the CAS registry number 941716-86-5, is also known as 3-(1-Methyl-1H-pyrazol-5-yl)phenyl isocyanate 97%. This chemical's molecular formula is C11H9N3O and molecular weight is 199.2087. Its systematic name is called 5-(3-isocyanatophenyl)-1-methyl-pyrazole.

Physical properties of 1H-Pyrazole,5-(3-isocyanatophenyl)-1-methyl-: (1)ACD/LogP: 2.35; (2)ACD/LogD (pH 5.5): 2.35; (3)ACD/LogD (pH 7.4): 2.35; (4)#H bond acceptors: 4; (5)#Freely Rotating Bonds: 2; (6)Index of Refraction: 1.612; (7)Molar Refractivity: 58.87 cm3; (8)Molar Volume: 169.2 cm3; (9)Surface Tension: 46.1 dyne/cm; (10)Density: 1.17 g/cm3; (11)Flash Point: 166.9 °C; (12)Enthalpy of Vaporization: 59.71 kJ/mol; (13)Boiling Point: 352.3 °C at 760 mmHg; (14)Vapour Pressure: 3.87E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cn1c(ccn1)c2cccc(c2)N=C=O
(2)InChI: InChI=1/C11H9N3O/c1-14-11(5-6-13-14)9-3-2-4-10(7-9)12-8-15/h2-7H,1H3
(3)InChIKey: ZFRFBJVFEQIMLM-UHFFFAOYAO