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Basic Information
CAS No.: 252956-48-2
Name: 4-ISOCYANATO-1,3,5-TRIMETHYL-1H-PYRAZOLE
Molecular Structure:
Molecular Structure of 252956-48-2 (4-ISOCYANATO-1,3,5-TRIMETHYL-1H-PYRAZOLE)
Formula: C7H9N3O
Molecular Weight: 151.17
Synonyms: 4-ISOCYANATO-1,3,5-TRIMETHYL-1H-PYRAZOLE;4-Isocyanato-1,3-5-trimethyl-1H-pyrazole 97%;1,3,5-Trimethyl-1H-pyrazol-4-yl isocyanate;1,3,5-Trimethyl-1H-pyrazol-4-yl isocyanate 97%
Density: 1.14 g/cm3
Melting Point: 36 °C
Boiling Point: 234 °C at 760 mmHg
Flash Point: 95.3 °C
Hazard Symbols: IrritantXi
Risk Codes: 25
Safety: 45
PSA: 47.25000
LogP: 1.00420
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Specification

The 1H-Pyrazole,4-isocyanato-1,3,5-trimethyl-, with the CAS registry number 252956-48-2, is also known as 1,3,5-Trimethyl-1H-pyrazol-4-yl isocyanate. This chemical's molecular formula is C7H9N3O and molecular weight is 151.17. What's more, its systematic name is 4-Isocyanato-1,3,5-trimethyl-1H-pyrazole.

Physical properties about 1H-Pyrazole,4-isocyanato-1,3,5-trimethyl are: (1)ACD/LogP: 1.45; (2)#of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 47.25 Å2; (7)Index of Refraction: 1.561; (8)Molar Refractivity: 42.61 cm3; (9)Molar Volume: 131.4 cm3; (10)Polarizability: 16.89×10-24cm3; (11)Surface Tension: 38 dyne/cm; (12)Density: 1.14 g/cm3; (13)Flash Point: 95.3 °C; (14)Enthalpy of Vaporization: 47.08 kJ/mol; (15)Boiling Point: 234 °C at 760 mmHg; (16)Vapour Pressure: 0.0541 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C=N\c1c(nn(c1C)C)C
(2) InChI: InChI=1/C7H9N3O/c1-5-7(8-4-11)6(2)10(3)9-5/h1-3H3
(3) InChIKey: LFXTVSHXGKVTQV-UHFFFAOYAL