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709-04-6

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Basic Information
CAS No.: 709-04-6
Name: 1-Phenyl-1H-pyrazole-4-carbonitrile
Article Data: 16
Molecular Structure:
Molecular Structure of 709-04-6 (1-Phenyl-1H-pyrazole-4-carbonitrile)
Formula: C10H7N3
Molecular Weight: 169.186
Synonyms: 1-PHENYL-1H-PYRAZOLE-4-CARBONITRILE;1-Phenylpyrazole-4-carbonitrile;4-Cyano-1-phenylpyrazole
Density: 1.137 g/cm3
Melting Point: 134.5℃ (water )
Boiling Point: 321.197 °C at 760 mmHg
Flash Point: 148.055 °C
PSA: 41.61000
LogP: 1.74398
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Specification

This chemical is called 1-Phenyl-1H-pyrazole-4-carbonitrile, and its CAS registry number is 709-04-6. With the molecular formula of C10H7N3, its molecular weight is 169.18.

Other characteristics of the 1-Phenyl-1H-pyrazole-4-carbonitrile can be summarised as followings: (1)ACD/LogP: 1.48; (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): 9; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 166; (8)ACD/KOC (pH 7.4): 166; (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: 1.623; (14)Molar Refractivity: 52.456 cm3; (15)Molar Volume: 148.766 cm3; (16)Polarizability: 20.795×10-24cm3; (17)Surface Tension: 48.157 dyne/cm; (18)Density: 1.137 g/cm3; (19)Flash Point: 148.055 °C; (20)Enthalpy of Vaporization: 56.293 kJ/mol; (21)Boiling Point: 321.197 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: N#Cc1cn(nc1)c2ccccc2
2.InChI: InChI=1/C10H7N3/c11-6-9-7-12-13(8-9)10-4-2-1-3-5-10/h1-5,7-8H
3.InChIKey: QXUOMWCBAUSGQT-UHFFFAOYAK