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Molecule
Pigment Red 52:1
CAS: 17852-99-2 · C18H13CaClN2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17852-99-2
- Molecular Formula
- C18H13CaClN2O6S
- Molecular Mass
- 460.91 g/mol
Identifiers
CAS Registry Number
17852-99-2
SMILES
Cc1cc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)cc1Cl.[Ca]
InChI Key
HGUCUXGVQBLITI-UHFFFAOYSA-N
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);
Names and Synonyms
- Pigment Red 52:1 Synonym
- 2-Naphthalenecarboxylic acid, 4-[2-(4-chloro-5-methyl-2-sulfophenyl)diazenyl]-3-hydroxy-, calcium salt (1:1) Synonym
- C.I. Pigment Red 52, calcium salt (1:1) Synonym
- 2-Naphthalenecarboxylic acid, 4-[(4-chloro-5-methyl-2-sulfophenyl)azo]-3-hydroxy-, calcium salt (1:1) Synonym
- 4-[(4-Chloro-3-methyl-6-sulfophenyl)azo]-3-hydroxy-2-naphthoic acid calcium salt (1:1) Synonym
- C.I. Pigment Red 52:1 Synonym
- Macatawa Red Synonym
- Pigment Red 52:1 Synonym
- C.I. 15860:1 Synonym
- Xinbaohong S 6B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.91 g/mol | CAS Common Chemistry |
| 460.90800000000013 g/mol | RDKit | |
| 460.908 g/mol | RDKit | |
| 462.914 g/mol | chempirical lib | |
| 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 |
| 136.62 Ų | RDKit | |
| LogP | 4.486720000000003 | RDKit |
| 4.4867 | RDKit | |
| Molar Refractivity | 108.50570000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 459.980875796 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 |
|---|
200 ppm
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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 = 460.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H13CaClN2O6S.
