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Pigment Red 57:2
CAS: 17852-98-1 | C18H14BaN2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17852-98-1
Molecular Formula:
C18H14BaN2O6S
Molecular Mass:
523.71 g/mol
Names and Synonyms:
Pigment Red 57:2
2-Naphthalenecarboxylic acid, 3-hydroxy-4-[2-(4-methyl-2-sulfophenyl)diazenyl]-, barium salt (1:1)
C.I. Pigment Red 57, barium salt (1:1)
2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(4-methyl-2-sulfophenyl)azo]-, barium salt (1:1)
C.I. Pigment Red 57:2
Lithol Rubine BBA
Light Rubine Lake
Pigment Red 57:2
Ariabel Ruby 300503
C.I. 15850:2
D and C Red No. 6 barium salt
Red 6 barium lake
D and C Red 6 barium lake
D&C Red 6 barium lake
D And C Red No. 6 Barium lake
D&C Red No. 7 Barium Lake
Identifiers:
SMILES:
Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)c1.[Ba]
InChI:
InChI=1S/C18H14N2O6S.Ba/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26);
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 | 523.71 g/mol | CAS Common Chemistry |
| 523.7130000000002 g/mol | RDKit | |
| 523.962504368 g/mol | RDKit | |
| Canonical SMILES | [Ba].O=C(O)C1=CC=2C=CC=CC2C(N=NC3=CC=C(C=C3S(=O)(=O)O)C)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C18H14N2O6S.Ba/c1-10-6-7-14(15(8-10)27(24,25)26)19-20-16-12-5-3-2-4-11(12)9-13(17(16)21)18(22)23;/h2-9,21H,1H3,(H,22,23)(H,24,25,26); | CAS Common Chemistry |
| InChI Key | InChIKey=UOUQGBPFTJOLKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Red 57:2 | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 136.61999999999998 Ų | RDKit |
| LogP | 3.833320000000003 | RDKit |
| Molar Refractivity | 103.49570000000004 | RDKit |
