4-(2-Cyanoacetyl)benzenecarbonitrile supplier

Name
4-(2-Cyanoacetyl)benzenecarbonitrile
EINECS
CAS No. 71292-11-0
Article Data10
CAS DataBase
Density 1.21 g/cm³
Solubility
Melting Point 126-129℃
Formula C₁₀H₆N₂O
Boiling Point 408.1 °C at 760 mmHg
Molecular Weight 170.17
Flash Point 200.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (4-Cyanobenzoyl)acetonitrile;
PSA 64.65000
LogP 1.65466

4-(2-Cyanoacetyl)benzenecarbonitrile Specification

The Benzenepropanenitrile,4-cyano-β-oxo-, with CAS registry number 71292-11-0, has the systematic name of 4-(cyanoacetyl)benzonitrile. Besides this, it is also called 4-(2-Cyanoacetyl)benzenecarbonitrile. And the chemical formula of this chemical is C₁₀H₆N₂O.

Physical properties of Benzenepropanenitrile,4-cyano-β-oxo-: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/BCF (pH 5.5): 1.37; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 42.55; (7)ACD/KOC (pH 7.4): 6.32; (8)#H bond acceptors: 3; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 64.65 Å²; (12)Index of Refraction: 1.558; (13)Molar Refractivity: 45.26 cm³; (14)Molar Volume: 140.2 cm³; (15)Polarizability: 17.94×10^-24cm³; (16)Surface Tension: 57.4 dyne/cm; (17)Density: 1.21 g/cm³; (18)Flash Point: 200.6 °C; (19)Enthalpy of Vaporization: 66.01 kJ/mol; (20)Boiling Point: 408.1 °C at 760 mmHg; (21)Vapour Pressure: 7.16E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(C(=O)CC#N)cc1
(2)InChI: InChI=1/C10H6N2O/c11-6-5-10(13)9-3-1-8(7-12)2-4-9/h1-4H,5H2
(3)InChIKey: HFABIHFBLNTOOW-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C10H6N2O/c11-6-5-10(13)9-3-1-8(7-12)2-4-9/h1-4H,5H2
(5)Std. InChIKey: HFABIHFBLNTOOW-UHFFFAOYSA-N

Product Name

4-(2-Cyanoacetyl)benzenecarbonitrile

4-(2-Cyanoacetyl)benzenecarbonitrile Specification

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