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C.I. Pigment Red 53:1
CAS: 5160-02-1 | C17H13BaClN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5160-02-1
Molecular Formula:
C17H13BaClN2O4S
Molecular Weight:
514.1490000000001 g/mol
Names and Synonyms:
C.I. Pigment Red 53:1
Jinguanghong C
Jinguanghong
Scarlet LC
Irgalite Red CBNL
Red 6011
C.I. PR 53:1
PR 53:1
Lionol Red C-FG 3100
Irgalite Red LCB
D&C Red No. 9
Permanent Lake Red LCLL
C.I. 15585:1
Permanent Lake Red LC
Lake Red C
Sumikaprint Red C-O
Symuler Lake Red C
Japan Red No. 204
Japan Red 204
Segnale Red LCL
Segnale Red LCG
Red Lake C
Lake Red GB
Red ZhB
C.I. Pigment Red 53:1
Desert Red
Carnation Red
Red No. 204
Atomic Red
Astro Orange
Pigment Red 53:1
Lake Red ZhB
Lake Red Toner LCLL
Pigment Lake Red LC
Lake Red C-RLC 232
Lake Red CBA
D and C Red No. 9
Pigment Lake Red BFC
Latexol Scarlet R
Lake Red C 27218
Lake Red C 27217
Lake Red C 27200
Lake Red C 21245
Lake Red C 18287
Eljon Lake Red C
Bronze Scarlet CTA
Bronze Scarlet CBA
Bronze Scarlet CA
1860 Red
C.I. Pigment Red 53, Ba salt
Benzenesulfonic acid, 5-chloro-2-[(2-hydroxy-1-naphthalenyl)azo]-4-methyl-, barium salt (2:1)
C.I. Pigment Red 53, barium salt (2:1)
Benzenesulfonic acid, 5-chloro-2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-4-methyl-, barium salt (2:1)
Identifiers:
SMILES:
Cc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)O)cc1Cl.[Ba]
InChI:
InChI=1S/C17H13ClN2O4S.Ba/c1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2-9,21H,1H3,(H,22,23,24);
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 | 514.15 g/mol | Legacy Database |
| density | 1.66 g/cm³ | Legacy Database |
| cas-canonical-smile | [Ba].O=S(=O)(O)C1=CC(Cl)=C(C=C1N=NC2=C(O)C=CC=3C=CC=CC32)C None | Legacy Database |
| cas-density | 1.66 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C17H13ClN2O4S.Ba/c1-10-8-14(16(9-13(10)18)25(22,23)24)19-20-17-12-5-3-2-4-11(12)6-7-15(17)21;/h2-9,21H,1H3,(H,22,23,24); None | Legacy Database |
| cas-inchi-key | InChIKey=LOCSDXVLKWANCT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 343-345 °C (decomp) None | Legacy Database |
| cas-name | C.I. Pigment Red 53:1 None | Legacy Database |
| LogP | 4.788520000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 514.1490000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 513.9337027759999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 26 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 99.32000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 101.54640000000003 | RDKit |
