3-Cyanobenzoylacetonitrile supplier

Name
3-(2-CYANOACETYL)BENZONIRILE
EINECS 825-836-0
CAS No. 21667-63-0
Article Data2
CAS DataBase
Density 1.214g/cm³
Solubility
Melting Point
Formula C₁₀H₆ N₂ O
Boiling Point 379.636 °C at 760 mmHg
Molecular Weight 170.17
Flash Point 183.397 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzonitrile,m-(cyanoacetyl)- (8CI);3-(2-cyanoacetyl)benzonirile;
PSA 64.65000
LogP 1.65466

3-Cyanobenzoylacetonitrile Specification

The 3-Cyanobenzoylacetonitrile with cas registry number of 21667-63-0, is also called Benzonitrile,m-(cyanoacetyl)- (8CI) ; 3-(2-cyanoacetyl)benzonirile .

Physical properties of 3-Cyanobenzoylacetonitrile : (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41; (8)ACD/KOC (pH 7.4): 9; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 64.65 Å²; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 45.266 cm³; (15)Molar Volume: 140.212 cm³; (16)Polarizability: 17.945×10^-24cm³; (17)Surface Tension: 57.435 dyne/cm; (18)Enthalpy of Vaporization: 62.768 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: (1)SMILES:N#Cc1cc(ccc1)C(=O)CC#N; (2)InChI:InChI=1/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2; (3)InChIKey:CWULKMSXLFIFKW-UHFFFAOYAW; (4)Std. InChI:InChI=1S/C10H6N2O/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-3,6H,4H2; (5)Std. InChIKey:CWULKMSXLFIFKW-UHFFFAOYSA-N.

Product Name

3-(2-CYANOACETYL)BENZONIRILE

3-Cyanobenzoylacetonitrile Specification

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