1-Benzyl-4-cyanopyrazole supplier

Name
1-BENZYL-1H-PYRAZOLE-4-CARBONITRILE
EINECS
CAS No. 121358-86-9
Article Data10
CAS DataBase
Density 1.111 g/cm³
Solubility
Melting Point
Formula C₁₁H₉N₃
Boiling Point 369.279 °C at 760 mmHg
Molecular Weight 183.213
Flash Point 177.134 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Benzyl-1H-pyrazole-4-carbonitrile;
PSA 41.61000
LogP 1.80308

1-Benzyl-4-cyanopyrazole Specification

The 1-Benzyl-4-cyanopyrazole with the CAS number 121358-86-9 is also called 1H-Pyrazole-4-carbonitrile,1-(phenylmethyl)-. The IUPAC name is 1-benzylpyrazole-4-carbonitrile. Its molecular formula is C₁₁H₉N₃. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the 1-Benzyl-4-cyanopyrazole are: (1)ACD/LogP: 0.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 109; (8)ACD/KOC (pH 7.4): 109; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 41.61 Å²; (13)Index of Refraction: 1.609; (14)Molar Refractivity: 57.065 cm³; (15)Molar Volume: 164.901 cm³; (16)Polarizability: 22.622×10^-24cm³; (17)Surface Tension: 46.453 dyne/cm; (18)Enthalpy of Vaporization: 61.604 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc2cnn(Cc1ccccc1)c2
(2)InChI: InChI=1/C11H9N3/c12-6-11-7-13-14(9-11)8-10-4-2-1-3-5-10/h1-5,7,9H,8H2
(3)InChIKey: GCGFLGKRYHSMKU-UHFFFAOYAD

Product Name

1-BENZYL-1H-PYRAZOLE-4-CARBONITRILE

1-Benzyl-4-cyanopyrazole Specification

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