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Pigment Red 52:1
CAS: 17852-99-2 | C18H13CaClN2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17852-99-2
Molecular Formula:
C18H13CaClN2O6S
Molecular Mass:
460.91 g/mol
Names and Synonyms:
Pigment Red 52:1
2-Naphthalenecarboxylic acid, 4-[2-(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-3-hydroxy-, calcium salt (1:1)
C.I. Pigment Red 52, calcium salt (1:1)
2-Naphthalenecarboxylic acid, 4-[(4-chloro-5-methyl-2-sulfophenyl)azo]-3-hydroxy-, calcium salt (1:1)
4-[(4-Chloro-3-methyl-6-sulfophenyl)azo]-3-hydroxy-2-naphthoic acid calcium salt (1:1)
C.I. Pigment Red 52:1
Macatawa Red
Pigment Red 52:1
C.I. 15860:1
Xinbaohong S 6B
Identifiers:
SMILES:
Cc1cc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)cc1Cl.[Ca]
InChI:
InChI=1S/C18H13ClN2O6S.Ca/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27);
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 | 460.91 g/mol | CAS Common Chemistry |
| 460.90800000000013 g/mol | RDKit | |
| 459.980875796 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(O)C1=CC=2C=CC=CC2C(N=NC=3C=C(C(Cl)=CC3S(=O)(=O)O)C)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C18H13ClN2O6S.Ca/c1-9-6-14(15(8-13(9)19)28(25,26)27)20-21-16-11-5-3-2-4-10(11)7-12(17(16)22)18(23)24;/h2-8,22H,1H3,(H,23,24)(H,25,26,27); | CAS Common Chemistry |
| InChI Key | InChIKey=HGUCUXGVQBLITI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Red 52:1 | CAS Common Chemistry |
| Heavy Atom Count | 29 | 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 | 4.486720000000003 | RDKit |
| Molar Refractivity | 108.50570000000003 | RDKit |
