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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
Names and Synonyms:
Pigment Red 48:1
2-Naphthalenecarboxylic acid, 4-[2-(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxy-, barium salt (1:1)
C.I. Pigment Red 48, barium salt (1:1)
2-Naphthalenecarboxylic acid, 4-[(5-chloro-4-methyl-2-sulfophenyl)azo]-3-hydroxy-, barium salt (1:1)
C.I. Pigment Red 48, barium salt
Eljon Rubine BS
Permanent Red BBa
Rubine Toner BA
Rubine Toner BT
Isol Bona Red NR Barium Salt
Isol Bona Red N 5R Barium Salt
Symuler Red 3023
C.I. Pigment Red 48:1
Rubine Toner B
Watchung Red Y
Resino Red K
Segnale Red GS
Permanent Red BB
Sanyo Fast Red 2B
Sanyo Fast Red 2BE
BON Red Yellow Shade
Pigment Red 48:1
Symuler Red NRY
Seikafast Red 8040
Bright Red G Toner
Lithol Scarlet K 3700
Lithol Scarlet D 3700
C.I. 15865:1
Irgalite Red NBSPTC
Lionol Red 2B-FG3300
Symuler Neothol Red 2BY
Fast Scarlet Red BBC
Red 8040
Red BG 4813C
Bonithol Red BG 4813C
PR 48:1
Identifiers:
SMILES:
Cc1cc(S(=O)(=O)O)c(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1Cl.[Ba]
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);
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 | 558.16 g/mol | CAS Common Chemistry |
| 558.158 g/mol | RDKit | |
| 557.923532016 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 108.50570000000003 | RDKit |
