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Reference substances

Reference substances

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General information

Inventory

EC number:
250-061-4
EC name:
2-[[4-[(2-cyano-3-nitrophenyl)azo]-m-tolyl](2-acetoxyethyl)amino]ethyl acetate
CAS number:
30124-94-8

No inventory information available

Reference substance information

IUPAC name:
2-{[2-(acetyloxy)ethyl]({4-[2-(2-cyano-4-nitrophenyl)diazen-1-yl]phenyl})amino}ethyl acetate

CAS information

CAS number:
30124-94-8

Molecular and structural information

Molecular formula:
C21H21N5O6
Molecular weight:
439.427
SMILES notation:
CC(=O)OCCN(CCOC(C)=O)C1=CC=C(C=C1)N=NC1=C(C=C(C=C1)[N+]([O-])=O)C#N
InChl:
InChI=1S/C21H21N5O6/c1-15(27)31-11-9-25(10-12-32-16(2)28)19-5-3-18(4-6-19)23-24-21-8-7-20(26(29)30)13-17(21)14-22/h3-8,13H,9-12H2,1-2H3
AuxInfo=1/0/N:1,12,16,18,15,19,26,27,6,8,5,9,24,31,2,11,23,17,14,25,22,32,20,21,7,28,3,13,29,30,4,10/E:(1,2)(3,4)(5,6)(9,10)(11,12)(15,16)(27,28)(29,30)(31,32)/CRV:26.5/rA:32CCOOCCNCCOCCOCCCCCCNNCCCCCCN+O-OCN/rB:s1;d2;s2;s4;s5;s6;s7;s8;s9;s10;s11;d11;s7;d14;s15;d16;s17;s14d18;v17;d?20;s21;d22;s23;d24;s25;s22d26;s25;s28;d28;s23;t31;/rC:4.001,-13.09,0;5.3347,-13.86,0;6.6684,-13.09,0;5.3347,-15.4,0;6.6684,-16.17,0;6.6684,-17.71,0;8.0021,-18.48,0;9.3358,-17.71,0;9.3358,-16.17,0;10.6694,-15.4,0;10.6694,-13.86,0;9.3358,-13.09,0;12.0031,-13.09,0;8.0021,-20.02,0;9.3358,-20.79,0;9.3358,-22.33,0;8.0021,-23.1,0;6.6684,-22.33,0;6.6684,-20.79,0;8.0021,-24.64,0;9.3358,-25.41,0;9.3358,-26.95,0;10.6694,-27.72,0;10.6694,-29.26,0;9.3358,-30.03,0;8.0021,-29.26,0;8.0021,-27.72,0;9.3358,-31.57,0;10.6694,-32.34,0;8.0021,-32.34,0;12.0031,-26.95,0;13.3368,-26.18,0;
Structural formula:
Chemical structure