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Molecule
Pigment Red 63:1
CAS: 6417-83-0 · C21H14CaN2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6417-83-0
- Molecular Formula
- C21H14CaN2O6S
- Molecular Mass
- 462.50 g/mol
Identifiers
CAS Registry Number
6417-83-0
SMILES
O=C(O)c1cc2ccccc2c(N=Nc2ccc3ccccc3c2S(=O)(=O)O)c1O.[Ca]
InChI Key
SWGFDXUZUMTQLC-UHFFFAOYSA-N
InChI
InChI=1S/C21H14N2O6S.Ca/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;/h1-11,24H,(H,25,26)(H,27,28,29);
Names and Synonyms
- Pigment Red 63:1 Common Name
- 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[2-(1-sulfo-2-naphthalenyl)diazenyl]-, calcium salt (1:1) Synonym
- C.I. Pigment Red 63, calcium salt (1:1) Synonym
- 2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(1-sulfo-2-naphthalenyl)azo]-, calcium salt (1:1) Synonym
- 1952 Red Synonym
- Bordeaux Toner BFR Synonym
- Eljon Claret YS Synonym
- Lake Bordeaux BC Synonym
- D and C Red No. 34 Synonym
- Bordeaux 10B Synonym
- Deep Maroon Lake Synonym
- HK Formula K 7122 Synonym
- Fanchon Maroon Synonym
- Red 220 Synonym
- Pigment Red 63:1 Synonym
- C.I. Pigment Red 63:1 Synonym
- Japan Red 220 Synonym
- Japan Red No. 220 Synonym
- Lithol Maroon ML 1320 Synonym
- C.I. 15880:1 Synonym
- Lithol Bordeaux 4761 Synonym
- D&C Red No. 34 Synonym
- D and C Red 34 Calcium Lake Synonym
- D&C Red 34 Calcium Lake Synonym
- Red 34 Lake Synonym
- Red No. 220 Synonym
- D&C Red #34 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 462.50 g/mol | CAS Common Chemistry |
| 462.4960000000001 g/mol | RDKit | |
| 462.496 g/mol | RDKit | |
| 464.505 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C1=CC=2C=CC=CC2C(N=NC=3C=CC=4C=CC=CC4C3S(=O)(=O)O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C21H14N2O6S.Ca/c24-19-16(21(25)26)11-13-6-2-3-7-14(13)18(19)23-22-17-10-9-12-5-1-4-8-15(12)20(17)30(27,28)29;/h1-11,24H,(H,25,26)(H,27,28,29); | CAS Common Chemistry |
| InChI Key | InChIKey=SWGFDXUZUMTQLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Red 63:1 | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 136.62 Ų | RDKit |
| LogP | 4.678100000000004 | RDKit |
| 4.6781 | RDKit | |
| Molar Refractivity | 116.26470000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 462.01984814799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 462.50 g/mol. Edit any field — others recompute live.
