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799283-97-9

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Basic Information
CAS No.: 799283-97-9
Name: 4-ISOCYANATO-5-METHYL-1-PHENYL-1H-PYRAZOLE
Molecular Structure:
Molecular Structure of 799283-97-9 (4-ISOCYANATO-5-METHYL-1-PHENYL-1H-PYRAZOLE)
Formula: C11H9N3O
Molecular Weight: 199.21
Synonyms: 4-ISOCYANATO-5-METHYL-1-PHENYL-1H-PYRAZOLE;4-Isocyanato-5-methyl-1-phenyl-1H-pyrazole 97%;5-Methyl-1-phenyl-1H-pyrazol-4-yl isocyanate, (4-Isocyanato-5-methyl-1H-pyrazol-4-yl)benzene
Density: 1.17 g/cm3
Melting Point: 56-60 °C
Boiling Point: 314.4 °C at 760 mmHg
Flash Point: 143.9 °C
Hazard Symbols: CorrosiveC,ToxicT
Risk Codes: 22
PSA: 47.25000
LogP: 2.14800
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Specification

The 1H-Pyrazole,4-isocyanato-5-methyl-1-phenyl- is an organic compound with the formula C11H9N3O. The systematic name of this chemical is 4-isocyanato-5-methyl-1-phenyl-1H-pyrazole. With the CAS registry number 799283-97-9, it is also named as 5-methyl-1-phenyl-1H-pyrazol-4-yl isocyanate.

Physical properties about 1H-Pyrazole,4-isocyanato-5-methyl-1-phenyl- are: (1)ACD/LogP: 2.94; (2)#H bond acceptors: 4; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 47.25 Å2; (5)Index of Refraction: 1.612; (6)Molar Refractivity: 58.87 cm3; (7)Molar Volume: 169.2 cm3; (8)Polarizability: 23.33×10-24cm3; (9)Surface Tension: 46.1 dyne/cm; (10)Density: 1.17 g/cm3; (11)Flash Point: 143.9 °C; (12)Enthalpy of Vaporization: 55.56 kJ/mol; (13)Boiling Point: 314.4 °C at 760 mmHg; (14)Vapour Pressure: 0.000467 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N\c2cnn(c1ccccc1)c2C
(2)InChI: InChI=1/C11H9N3O/c1-9-11(12-8-15)7-13-14(9)10-5-3-2-4-6-10/h2-7H,1H3
(3)InChIKey: IIFVDOYRTLEGHQ-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C11H9N3O/c1-9-11(12-8-15)7-13-14(9)10-5-3-2-4-6-10/h2-7H,1H3
(5)Std. InChIKey: IIFVDOYRTLEGHQ-UHFFFAOYSA-N