β-Alanine,N-(2-cyanoethyl)-N-[4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-, methyl ester supplier

Name
methyl N-(2-cyanoethyl)-N-[4-[(2-cyano-4-nitrophenyl)azo]phenyl]-beta-alaninate
EINECS 248-649-0
CAS No. 27767-98-2
Density 1.27 g/cm³
Solubility
Melting Point
Formula C₂₀H₁₈N₆O₄
Boiling Point 654.7 °C at 760 mmHg
Molecular Weight 406.39472
Flash Point 349.8 °C
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Molecular Structure
Hazard Symbols
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;
PSA
LogP

β-Alanine,N-(2-cyanoethyl)-N-[4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-, methyl ester 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

Product Name

methyl N-(2-cyanoethyl)-N-[4-[(2-cyano-4-nitrophenyl)azo]phenyl]-beta-alaninate

β-Alanine,N-(2-cyanoethyl)-N-[4-[2-(2-cyano-4-nitrophenyl)diazenyl]phenyl]-, methyl ester Specification

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