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Molecule
Pigment Red 48:2
CAS: 7023-61-2 · C18H13CaClN2O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7023-61-2
- Molecular Formula
- C18H13CaClN2O6S
- Molecular Mass
- 460.91 g/mol
Identifiers
CAS Registry Number
7023-61-2
SMILES
Cc1cc(S(=O)(=O)O)c(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1Cl.[Ca]
InChI Key
PHFMCOUQHQMESB-UHFFFAOYSA-N
InChI
InChI=1S/C18H13ClN2O6S.Ca/c1-9-6-15(28(25,26)27)14(8-13(9)19)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 48:2 Common Name
- 2-Naphthalenecarboxylic acid, 4-[2-(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxy-, calcium salt (1:1) Synonym
- C.I. Pigment Red 48, calcium salt (1:1) Synonym
- 2-Naphthalenecarboxylic acid, 4-[(5-chloro-4-methyl-2-sulfophenyl)azo]-3-hydroxy-, calcium salt (1:1) Synonym
- 2-Naphthoic acid, 4-(5-chloro-2-sulfo-p-tolylazo)-3-hydroxy-, calcium salt Synonym
- Eljon Rubine 2BS Synonym
- Permanent Red 2BS Synonym
- Ponolith Red Y Synonym
- Radiant Red Lake Synonym
- Rubine Toner 2BA Synonym
- Rubine Toner 2BOA Synonym
- Sanyo Tinting Red N Synonym
- Watchung Red B Synonym
- Isol Bona Red N 5R Synonym
- Rubine Toner 2BS Synonym
- Sico Red WRC Synonym
- C.I. Pigment Red 48:2 Synonym
- 4-[(3-Chloro-4-methyl-6-sulfophenyl)azo]-3-hydroxy-2-naphthoic acid calcium salt (1:1) Synonym
- Resino Red BX Synonym
- Segnale Red 2B1 Synonym
- Segnale Red RS Synonym
- Monastral Red RT 139 Synonym
- Watchung Red B-RT 761D Synonym
- Isol Bona Red 2BCT Synonym
- Pigment Red 48:2 Synonym
- Calcium 2B Rubine X 2430 Synonym
- Symuler Red 3013 Synonym
- Lionol Red DWG Synonym
- Fire Red RF 1120 Synonym
- Seikafast Red 1547 Synonym
- Watchung Red B-RT 455D Synonym
- Lithol Scarlet K 4460 Synonym
- Symuler Red 3014 Synonym
- Finess Red F 2B Synonym
- C.I. 15865:2 Synonym
- Seikafast Red 1548 Synonym
- Irgalite Red C 2B Synonym
- First Red 1547 Synonym
- Microlith Red 2C-A Synonym
- Watchung Red RT 698D Synonym
- Calcium Red 2B Synonym
- Microlith Red 2G-A Synonym
- Red 2G-A Synonym
- Panax Red 2RM Synonym
- Irgalite Rubine 2BP Synonym
- Perma Red 562 Synonym
- PR 48:2 Synonym
- Irgalite Red 2BP Synonym
- Microsol Red C 2B Agro Synonym
- Lightfast Brilliant Red BBC 3120 Synonym
- Fuji Red 5R758 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 460.91 g/mol | CAS Common Chemistry |
| 460.908 g/mol | RDKit | |
| 462.914 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C1=CC=2C=CC=CC2C(N=NC3=CC(Cl)=C(C=C3S(=O)(=O)O)C)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C18H13ClN2O6S.Ca/c1-9-6-15(28(25,26)27)14(8-13(9)19)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=PHFMCOUQHQMESB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Red 48:2 | 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 | 136.62 Ų | RDKit |
| LogP | 4.486720000000002 | 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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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 460.91 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H13CaClN2O6S.
