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921938-54-7

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Basic Information
CAS No.: 921938-54-7
Name: 3-(4-Isocyanatophenyl)-1-methyl-1H-pyrazole
Molecular Structure:
Molecular Structure of 921938-54-7 (3-(4-Isocyanatophenyl)-1-methyl-1H-pyrazole)
Formula: C11H9N3O
Molecular Weight: 199.21
Synonyms: 3-(4-Isocyanatophenyl)-1-methyl-1H-pyrazole;4-(1-Methyl-1H-pyrazol-3-yl)phenyl isocyanate
Density: 1.17 g/cm3
Melting Point: 67 °C
Boiling Point: 333.7 °C at 760 mmHg
Flash Point: 155.6 °C
Hazard Symbols: C
PSA: 47.25000
LogP: 2.05440
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Specification

This chemical is called 1H-Pyrazole, 3-(4-isocyanatophenyl)-1-methyl-, and its systematic name is 3-(4-isocyanatophenyl)-1-methyl-pyrazole. With the molecular formula of C11H9N3O, its molecular weight is 199.21. The CAS registry number of this chemical is 921938-54-7.

Other characteristics of the 1H-Pyrazole, 3-(4-isocyanatophenyl)-1-methyl- can be summarised as followings: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.66; (4)ACD/LogD (pH 7.4): 2.66; (5)#H bond acceptors: 4; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 47.25 Å2; (9)Index of Refraction: 1.612; (10)Molar Refractivity: 58.87 cm3; (11)Molar Volume: 169.2 cm3; (12)Polarizability: 23.33×10-24cm3; (13)Surface Tension: 46.1 dyne/cm; (14)Density: 1.17 g/cm3; (15)Flash Point: 155.6 °C; (16)Enthalpy of Vaporization: 57.66 kJ/mol; (17)Boiling Point: 333.7 °C at 760 mmHg; (18)Vapour Pressure: 0.000134 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Cn1ccc(n1)c2ccc(cc2)N=C=O
2.InChI: InChI=1/C11H9N3O/c1-14-7-6-11(13-14)9-2-4-10(5-3-9)12-8-15/h2-7H,1H3
3.InChIKey: ZKEJKACUGXVHKW-UHFFFAOYAU