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179055-95-9

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Basic Information
CAS No.: 179055-95-9
Name: 3-(1-methyl-1h-pyrazol-5-yl)benzonitrile
Article Data: 3
Molecular Structure:
Molecular Structure of 179055-95-9 (3-(1-methyl-1h-pyrazol-5-yl)benzonitrile)
Formula: C11H9N3
Molecular Weight: 183.21
Synonyms: 3-(1-methyl-1h-pyrazol-5-yl)benzonitrile;3-(1-Methyl-1H-pyrazol-5-yl)benzonitrile 97%
Density: 1.11 g/cm3
Melting Point: 96 °C
Boiling Point: 349.935 °C at 760 mmHg
Flash Point: 165.435 °C
Risk Codes:  Harmful:;
">  Harmful:;
PSA: 41.61000
LogP: 1.95878
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    3-(1-METHYL-1H-PYRAZOL-5-YL)BENZONITRILEAppearance:white crystalline powder Storage:Store in dry, dark and ventilated place Package:25KG drum Application:intermediate Transportation:by air, by sea, by express

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Specification

This chemical is called Benzonitrile, 3-(1-methyl-1H-pyrazol-5-yl)-, and its systematic name is 3-(1-methyl-1H-pyrazol-5-yl)benzonitrile. With the molecular formula of C11H9N3, its molecular weight is 183.21. The CAS registry number of this chemical is 179055-95-9.

Other characteristics of the Benzonitrile, 3-(1-methyl-1H-pyrazol-5-yl)- can be summarised as followings: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19; (6)ACD/BCF (pH 7.4): 19; (7)ACD/KOC (pH 5.5): 292; (8)ACD/KOC (pH 7.4): 292; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.61 Å2; (13)Index of Refraction: 1.61; (14)Molar Refractivity: 56.879 cm3; (15)Molar Volume: 164.031 cm3; (16)Polarizability: 22.549×10-24cm3; (17)Surface Tension: 44.22 dyne/cm; (18)Density: 1.117 g/cm3; (19)Flash Point: 165.435 °C; (20)Enthalpy of Vaporization: 59.448 kJ/mol; (21)Boiling Point: 349.935 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Production method of this chemical: The Benzonitrile, 3-(1-methyl-1H-pyrazol-5-yl)- could be obtained by the reactants of methylhydrazine and 1-(3-cyanophenyl)-3-(dimethylamino)acrolein. This reaction needs the reagent of AcOH. The yield is 61 %. In addition, this reaction should be taken for 3.5 hours.

Uses of this chemical: The 3-(2-methyl-2H-pyrazol-3-yl)benzaldehyde could be obtained by the Benzonitrile, 3-(1-methyl-1H-pyrazol-5-yl)-. This reaction needs the reagent of DIBAL, and the solvent of CH2Cl2. The yield is 73 %. In addition, this reaction should be taken for 30 minutes at the temperature of -60 °C.

You can still convert the following datas into molecular structure: 
1.SMILES: N#Cc2cc(c1ccnn1C)ccc2
2.InChI: InChI=1/C11H9N3/c1-14-11(5-6-13-14)10-4-2-3-9(7-10)8-12/h2-7H,1H3
3.InChIKey: NEFOVTAGRMOIIV-UHFFFAOYAL