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Pigment Red 63:1
CAS: 6417-83-0 | C21H14CaN2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6417-83-0
Molecular Formula:
C21H14CaN2O6S
Molecular Mass:
462.50 g/mol
Names and Synonyms:
Pigment Red 63:1
2-Naphthalenecarboxylic acid, 3-hydroxy-4-[2-(1-sulfo-2-naphthalenyl)diazenyl]-, calcium salt (1:1)
C.I. Pigment Red 63, calcium salt (1:1)
2-Naphthalenecarboxylic acid, 3-hydroxy-4-[(1-sulfo-2-naphthalenyl)azo]-, calcium salt (1:1)
1952 Red
Bordeaux Toner BFR
Eljon Claret YS
Lake Bordeaux BC
D and C Red No. 34
Bordeaux 10B
Deep Maroon Lake
HK Formula K 7122
Fanchon Maroon
Red 220
Pigment Red 63:1
C.I. Pigment Red 63:1
Japan Red 220
Japan Red No. 220
Lithol Maroon ML 1320
C.I. 15880:1
Lithol Bordeaux 4761
D&C Red No. 34
D and C Red 34 Calcium Lake
D&C Red 34 Calcium Lake
Red 34 Lake
Red No. 220
D&C Red #34
Identifiers:
SMILES:
O=C(O)c1cc2ccccc2c(N=Nc2ccc3ccccc3c2S(=O)(=O)O)c1O.[Ca]
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);
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 | 462.50 g/mol | CAS Common Chemistry |
| 462.4960000000001 g/mol | RDKit | |
| 462.01984814799994 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 116.26470000000005 | RDKit |
