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13551-76-3

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Basic Information
CAS No.: 13551-76-3
Name: 5-Chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole
Article Data: 5
Molecular Structure:
Molecular Structure of 13551-76-3 (5-Chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole)
Formula: C10H8ClN3O2
Molecular Weight: 237.645
Synonyms: 1H-Pyrazole, 5-chloro-3-methyl-4-nitro-1-phenyl-;
Density: 1.43 g/cm3
Melting Point: 115 °C
Boiling Point: 372.8 °C at 760 mmHg
Flash Point: 179.3 °C
PSA: 63.64000
LogP: 3.26550
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    5-Chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole

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  • 5-chloro-3-Methyl-4-nitro-1-phenyl-1H-pyrazole

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    5-chloro-3-Methyl-4-nitro-1-phenyl-1H-pyrazole

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Specification

This product is an organic compound with the formula C10H8ClN3O2. The systematic name of this chemical is 5-Chloro-3-methyl-4-nitro-1-phenyl-1H-pyrazole. With the CAS registry number 13551-76-3, it is also named as 1H-Pyrazole, 5-chloro-3-methyl-4-nitro-1-phenyl-. In addition, the molecular weight is 237.03.

Physical properties of 1H-Pyrazole, 5-chloro-3-methyl-4-nitro-1-phenyl- are: (1)ACD/LogP: 2.69; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 63.64 Å2; (7)Index of Refraction: 1.651; (8)Molar Refractivity: 60.61 cm3; (9)Molar Volume: 165.8 cm3; (10)Polarizability: 24.03×10-24cm3; (11)Surface Tension: 54.8 dyne/cm; (12)Density: 1.43 g/cm3; (13)Flash Point: 179.3 °C; (14)Enthalpy of Vaporization: 59.57 kJ/mol; (15)Boiling Point: 372.8 °C at 760 mmHg; (16)Vapour Pressure: 2.01E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c2c(nn(c1ccccc1)c2Cl)C
(2)Std. InChI: InChI=1S/C10H8ClN3O2/c1-7-9(14(15)16)10(11)13(12-7)8-5-3-2-4-6-8/h2-6H,1H3
(3)Std. InChIKey:YYQDMDSWWOTGCX-UHFFFAOYSA-N