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Molecule
Pigment Red 57:2
CAS: 17852-98-1 · C18H14BaN2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17852-98-1
- Molecular Formula
- C18H14BaN2O6S
- Molecular Mass
- 523.7130000000002 g/mol
Identifiers
CAS Registry Number
17852-98-1
SMILES
Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)c1.[Ba]
InChI Key
UOUQGBPFTJOLKO-UHFFFAOYSA-N
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);
Names and Synonyms
- Pigment Red 57:2 Synonym
- 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[2-(4-methyl-2-sulfophenyl)diazenyl]-, barium salt (1:1) Synonym
- C.I. Pigment Red 57, barium salt (1:1) Synonym
- 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(4-methyl-2-sulfophenyl)azo]-, barium salt (1:1) Synonym
- C.I. Pigment Red 57:2 Synonym
- Lithol Rubine BBA Synonym
- Light Rubine Lake Synonym
- Pigment Red 57:2 Synonym
- Ariabel Ruby 300503 Synonym
- C.I. 15850:2 Synonym
- D and C Red No. 6 barium salt Synonym
- Red 6 barium lake Synonym
- D and C Red 6 barium lake Synonym
- D&C Red 6 barium lake Synonym
- D And C Red No. 6 Barium lake Synonym
- D&C Red No. 7 Barium Lake Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 523.7130000000002 g/mol | RDKit |
| 523.962504368 g/mol | RDKit | |
| 523.713 g/mol | RDKit | |
| 525.721 g/mol | chempirical lib | |
| 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 |
| 136.62 Ų | RDKit | |
| LogP | 3.833320000000003 | RDKit |
| 3.8333 | RDKit | |
| Molar Refractivity | 103.49570000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 523.71 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 523.71 g/mol. Edit any field — others recompute live.
