Back to Search
Disperse Yellow 231
CAS: 143067-35-0 | C25H24N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
143067-35-0
Molecular Formula:
C25H24N4O4
Molecular Mass:
444.49 g/mol
Names and Synonyms:
Disperse Yellow 231
Benzoic acid, 4-[2-(1-butyl-5-cyano-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)diazenyl]-, phenylmethyl ester
Benzoic acid, 4-[(1-butyl-5-cyano-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)azo]-, phenylmethyl ester
Foron Brilliant Yellow S 6GL
C.I. 128500
C.I. Disperse Yellow 231
Disperse Yellow 231
Identifiers:
SMILES:
CCCCn1c(O)c(N=Nc2ccc(C(=O)OCc3ccccc3)cc2)c(C)c(C#N)c1=O
InChI:
InChI=1S/C25H24N4O4/c1-3-4-14-29-23(30)21(15-26)17(2)22(24(29)31)28-27-20-12-10-19(11-13-20)25(32)33-16-18-8-6-5-7-9-18/h5-13,31H,3-4,14,16H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.49 g/mol | CAS Common Chemistry |
| 444.49100000000016 g/mol | RDKit | |
| 444.179755248 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(=O)N(C(O)=C(N=NC2=CC=C(C=C2)C(=O)OCC=3C=CC=CC3)C1C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C25H24N4O4/c1-3-4-14-29-23(30)21(15-26)17(2)22(24(29)31)28-27-20-12-10-19(11-13-20)25(32)33-16-18-8-6-5-7-9-18/h5-13,31H,3-4,14,16H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NLBJUKCCXSUWHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Disperse Yellow 231 | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 117.03999999999999 Ų | RDKit |
| LogP | 5.306500000000005 | RDKit |
| Molar Refractivity | 122.90630000000004 | RDKit |
