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21678-63-7

Basic Information
CAS No.: 21678-63-7
Name: 3-(N-Cyanoethyl)aminoacetanilide
Molecular Structure:
Molecular Structure of 21678-63-7 (3-(N-Cyanoethyl)aminoacetanilide)
Formula: C11H13N3O
Molecular Weight: 203.24
Synonyms: N-[3-(2-cyanoethylamino)phenyl]acetamide;
Density: 1.207 g/cm3
Boiling Point: 504.3 °C at 760 mmHg
Flash Point: 258.8 °C
PSA: 64.92000
LogP: 2.11658
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Specification

The IUPAC name of 3-(N-Cyanoethyl)aminoacetanilide is N-[3-(2-cyanoethylamino)phenyl]acetamide. With the CAS registry number 21678-63-7, it is also named as Acetamide, N-(3-((2-cyanoethyl)amino)phenyl)-. The product's category is Intermediates of Dyes and Pigments. In addition, its molecular formula is C11H13N3O and molecular weight is 203.24.

The other characteristics of 3-(N-Cyanoethyl)aminoacetanilide can be summarized as: (1)ACD/LogP: -0.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.24; (4)ACD/LogD (pH 7.4): -0.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.63; (8)ACD/KOC (pH 7.4): 17.79; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 47.34 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 59.31 cm3; (15)Molar Volume: 168.3 cm3; (16)Polarizability: 23.51×10-24cm3; (17)Surface Tension: 54.6 dyne/cm; (18)Density: 1.207 g/cm3; (19)Flash Point: 258.8 °C; (20)Enthalpy of Vaporization: 77.37 kJ/mol; (21)Boiling Point: 504.3 °C at 760 mmHg; (22)Vapour Pressure: 2.7E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(Nc1cccc(NCCC#N)c1)C
(2)InChI: InChI=1/C11H13N3O/c1-9(15)14-11-5-2-4-10(8-11)13-7-3-6-12/h2,4-5,8,13H,3,7H2,1H3,(H,14,15)
(3)InChIKey: SXAFYCXJRMPQKO-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C11H13N3O/c1-9(15)14-11-5-2-4-10(8-11)13-7-3-6-12/h2,4-5,8,13H,3,7H2,1H3,(H,14,15)
(5)Std. InChIKey: SXAFYCXJRMPQKO-UHFFFAOYSA-N