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Pigment Red 48:2
CAS: 7023-61-2 | C18H13CaClN2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7023-61-2
Molecular Formula:
C18H13CaClN2O6S
Molecular Weight:
460.908 g/mol
Names and Synonyms:
Pigment Red 48:2
Symuler Red 3014
Lithol Scarlet K 4460
Watchung Red B-RT 455D
Seikafast Red 1547
Fire Red RF 1120
Lionol Red DWG
Symuler Red 3013
Calcium 2B Rubine X 2430
Pigment Red 48:2
Isol Bona Red 2BCT
Watchung Red B-RT 761D
Monastral Red RT 139
Segnale Red RS
Segnale Red 2B1
Resino Red BX
4-[(3-Chloro-4-methyl-6-sulfophenyl)azo]-3-hydroxy-2-naphthoic acid calcium salt (1:1)
C.I. Pigment Red 48:2
Sico Red WRC
Rubine Toner 2BS
Isol Bona Red N 5R
Watchung Red B
Sanyo Tinting Red N
Rubine Toner 2BOA
Rubine Toner 2BA
Radiant Red Lake
Ponolith Red Y
Permanent Red 2BS
Eljon Rubine 2BS
2-Naphthoic acid, 4-(5-chloro-2-sulfo-p-tolylazo)-3-hydroxy-, calcium salt
2-Naphthalenecarboxylic acid, 4-[(5-chloro-4-methyl-2-sulfophenyl)azo]-3-hydroxy-, calcium salt (1:1)
C.I. Pigment Red 48, calcium salt (1:1)
2-Naphthalenecarboxylic acid, 4-[2-(5-chloro-4-methyl-2-sulfophenyl)diazenyl]-3-hydroxy-, calcium salt (1:1)
Fuji Red 5R758
Lightfast Brilliant Red BBC 3120
Microsol Red C 2B Agro
Irgalite Red 2BP
PR 48:2
Perma Red 562
Irgalite Rubine 2BP
Panax Red 2RM
Red 2G-A
Microlith Red 2G-A
Calcium Red 2B
Watchung Red RT 698D
Microlith Red 2C-A
First Red 1547
Irgalite Red C 2B
Seikafast Red 1548
C.I. 15865:2
Finess Red F 2B
Identifiers:
SMILES:
Cc1cc(S(=O)(=O)O)c(N=Nc2c(O)c(C(=O)O)cc3ccccc23)cc1Cl.[Ca]
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);
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 460.91 g/mol | Legacy Database |
| cas-canonical-smile | [Ca].O=C(O)C1=CC=2C=CC=CC2C(N=NC3=CC(Cl)=C(C=C3S(=O)(=O)O)C)=C1O None | Legacy Database |
| cas-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); None | Legacy Database |
| cas-inchi-key | InChIKey=PHFMCOUQHQMESB-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Pigment Red 48:2 None | Legacy Database |
| LogP | 4.486720000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 460.908 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 459.980875796 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 29 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 136.62 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 108.50570000000003 | RDKit |
