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| CAS No.: | 10412-93-8 |
|---|---|
| Name: | N-BENZYL-2-CYANOACETAMIDE |
| Article Data: | 39 |
| Molecular Structure: | |
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|
|
| Formula: | C10H10N2O |
| Molecular Weight: | 174.202 |
| Synonyms: | Acetamide,N-benzyl-2-cyano- (7CI,8CI);N-(2-Cyanoacetyl)benzylamine;N-Benzyl-2-cyanoacetamide;N-Benzylcyanoacetamide; |
| Density: | 1.126 g/cm3 |
| Melting Point: | 120-122 °C |
| Boiling Point: | 425.2 °C at 760 mmHg |
| Flash Point: | 211 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 52.89000 |
| LogP: | 1.60738 |
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- Total:20 Page 1 of 1 1
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Specification
The Acetamide,2-cyano-N-(phenylmethyl)- is an organic compound with the formula C10H10N2O. The systematic name of this chemical is N-benzyl-2-cyanoacetamide. With the CAS registry number 10412-93-8, it is also named as Aurora KA-4818; Akos BBS-00006378. In addition, the molecular weight is 174.2.
The other characteristics of Acetamide,2-cyano-N-(phenylmethyl)- can be summarized as: (1)ACD/LogP: 0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.04; (4)ACD/LogD (pH 7.4): -1.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 20.85; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.1 Å2; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 48.6 cm3; (15)Molar Volume: 154.5 cm3; (16)Polarizability: 19.26×10-24 cm3; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.126 g/cm3; (19)Flash Point: 211 °C; (20)Enthalpy of Vaporization: 67.98 kJ/mol; (21)Boiling Point: 425.2 °C at 760 mmHg; (22)Vapour Pressure: 1.95E-07 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:N#CCC(=O)NCc1ccccc1
2. InChI:InChI=1/C10H10N2O/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6,8H2,(H,12,13)
3. InChIKey:JQVMRGYDSQFFJC-UHFFFAOYAE
4. Std. InChI:InChI=1S/C10H10N2O/c11-7-6-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6,8H2,(H,12,13)
5. Std. InChIKey:JQVMRGYDSQFFJC-UHFFFAOYSA-N