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| CAS No.: | 27767-98-2 |
|---|---|
| Name: | methyl N-(2-cyanoethyl)-N-[4-[(2-cyano-4-nitrophenyl)azo]phenyl]-beta-alaninate |
| Molecular Structure: | |
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| Formula: | C20H18N6O4 |
| Molecular Weight: | 406.39472 |
| Synonyms: | β-Alanine,N-(2-cyanoethyl)-N-[4-[(2-cyano-4-nitrophenyl)azo]phenyl]-, methyl ester (9CI);β-Alanine,N-(2-cyanoethyl)-N-[p-[(2-cyano-4-nitrophenyl)azo]phenyl]-, methyl ester (7CI);methyl N-(2-cyanoethyl)-N-[4-[(2-cyano-4-nitrophenyl)azo]phenyl]-beta-alaninate;C.I. Disperse Red 90;Disperse Red 90;Resolin Red RL;Samaron RedRL; |
| EINECS: | 248-649-0 |
| Density: | 1.27 g/cm3 |
| Boiling Point: | 654.7 °C at 760 mmHg |
| Flash Point: | 349.8 °C |
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Specification
The CAS register number of β-Alanine,N-(2-cyanoethyl)-N-[4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-, methyl ester is 27767-98-2. It also can be called as methyl N-(2-cyanoethyl)-N-[4-[(2-cyano-4-nitrophenyl)azo]phenyl]-beta-alaninate and the systematic name about this chemical is methyl 3-[2-cyanoethyl-[4-(2-cyano-4-nitro-phenyl)azophenyl]amino]propanoate. The molecular formula about this chemical is C20H18N6O4 and the molecular weight is 406.39472.
Physical properties about β-Alanine,N-(2-cyanoethyl)-N-[4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-, methyl ester are: (1)ACD/LogP: 4.14; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.14; (4)ACD/LogD (pH 7.4): 4.14 ; (5)#H bond acceptors: 10; (6)#Freely Rotating Bonds: 10; (7)Polar Surface Area: 147.66 Å2; (8)Index of Refraction: 1.613; (9)Molar Refractivity: 111.23 cm3; (10)Molar Volume: 319.3 cm3; (11)Polarizability: 44.09x10-24cm3; (12)Surface Tension: 54.4 dyne/cm; (13)Density: 1.27 g/cm3; (14)Flash Point: 349.8 °C; (15)Enthalpy of Vaporization: 96.43 kJ/mol; (16)Boiling Point: 654.7 °C at 760 mmHg; (17)Vapour Pressure: 5.09E-17 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)CCN(CCC#N)c2ccc(N=Nc1ccc(cc1C#N)[N+]([O-])=O)cc2
(2)InChI: InChI=1/C20H18N6O4/c1-30-20(27)9-12-25(11-2-10-21)17-5-3-16(4-6-17)23-24-19-8-7-18(26(28)29)13-15(19)14-22/h3-8,13H,2,9,11-12H2,1H3
(3)InChIKey: CUPYBRUIBNYSDK-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C20H18N6O4/c1-30-20(27)9-12-25(11-2-10-21)17-5-3-16(4-6-17)23-24-19-8-7-18(26(28)29)13-15(19)14-22/h3-8,13H,2,9,11-12H2,1H3
(5)Std. InChIKey: CUPYBRUIBNYSDK-UHFFFAOYSA-N