Back to Search
Molecule
Pigment Red 48:1
CAS: 7585-41-3 · C18H13BaClN2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7585-41-3
- Molecular Formula
- C18H13BaClN2O6S
- Molecular Mass
- 558.16 g/mol
Identifiers
CAS Registry Number
7585-41-3
SMILES
Cc1cc(S(=O)(=O)O)c(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1Cl.[Ba]
InChI Key
RVMRNSLCCQYATD-UHFFFAOYSA-N
InChI
InChI=1S/C18H13ClN2O6S.Ba/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 48:1 Common Name
- 2-Naphthalenecarboxylic acid, 4-[2-(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxy-, barium salt (1:1) Synonym
- C.I. Pigment Red 48, barium salt (1:1) Synonym
- 2-Naphthalenecarboxylic acid, 4-[(5-chloro-4-methyl-2-sulfophenyl)azo]-3-hydroxy-, barium salt (1:1) Synonym
- C.I. Pigment Red 48, barium salt Synonym
- Eljon Rubine BS Synonym
- Permanent Red BBa Synonym
- Rubine Toner BA Synonym
- Rubine Toner BT Synonym
- Isol Bona Red NR Barium Salt Synonym
- Isol Bona Red N 5R Barium Salt Synonym
- Symuler Red 3023 Synonym
- C.I. Pigment Red 48:1 Synonym
- Rubine Toner B Synonym
- Watchung Red Y Synonym
- Resino Red K Synonym
- Segnale Red GS Synonym
- Permanent Red BB Synonym
- Sanyo Fast Red 2B Synonym
- Sanyo Fast Red 2BE Synonym
- BON Red Yellow Shade Synonym
- Pigment Red 48:1 Synonym
- Symuler Red NRY Synonym
- Seikafast Red 8040 Synonym
- Bright Red G Toner Synonym
- Lithol Scarlet K 3700 Synonym
- Lithol Scarlet D 3700 Synonym
- C.I. 15865:1 Synonym
- Irgalite Red NBSPTC Synonym
- Lionol Red 2B-FG3300 Synonym
- Symuler Neothol Red 2BY Synonym
- Fast Scarlet Red BBC Synonym
- Red 8040 Synonym
- Red BG 4813C Synonym
- Bonithol Red BG 4813C Synonym
- PR 48:1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 558.16 g/mol | CAS Common Chemistry |
| 558.158 g/mol | RDKit | |
| 560.163 g/mol | chempirical lib | |
| Canonical SMILES | [Ba].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.Ba/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=RVMRNSLCCQYATD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Red 48:1 | 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 | 136.62 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 | 557.923532016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 558.16 g/mol. Edit any field — others recompute live.
