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71292-11-0

Basic Information
CAS No.: 71292-11-0
Name: 4-(2-Cyanoacetyl)benzenecarbonitrile
Article Data: 10
Cas Database
Molecular Structure:
Molecular Structure of 71292-11-0 (4-(2-Cyanoacetyl)benzenecarbonitrile)
Formula: C10H6N2O
Molecular Weight: 170.17
Synonyms: (4-Cyanobenzoyl)acetonitrile;
EINECS: N/A
Density: 1.21 g/cm3
Melting Point: 126-129℃
Boiling Point: 408.1 °C at 760 mmHg
Flash Point: 200.6 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 64.65000
LogP: 1.65466
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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