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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 Mass:
514.15 g/mol
Names and Synonyms:
C.I. Pigment Red 53:1
Benzenesulfonic acid, 5-chloro-2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-4-methyl-, barium salt (2:1)
C.I. Pigment Red 53, barium salt (2:1)
Benzenesulfonic acid, 5-chloro-2-[(2-hydroxy-1-naphthalenyl)azo]-4-methyl-, barium salt (2:1)
C.I. Pigment Red 53, Ba salt
1860 Red
Bronze Scarlet CA
Bronze Scarlet CBA
Bronze Scarlet CTA
Eljon Lake Red C
Lake Red C 18287
Lake Red C 21245
Lake Red C 27200
Lake Red C 27217
Lake Red C 27218
Latexol Scarlet R
Pigment Lake Red BFC
D and C Red No. 9
Lake Red CBA
Lake Red C-RLC 232
Pigment Lake Red LC
Lake Red Toner LCLL
Lake Red ZhB
Pigment Red 53:1
Astro Orange
Atomic Red
Red No. 204
Carnation Red
Desert Red
C.I. Pigment Red 53:1
Red ZhB
Lake Red GB
Red Lake C
Segnale Red LCG
Segnale Red LCL
Japan Red 204
Japan Red No. 204
Symuler Lake Red C
Sumikaprint Red C-O
Lake Red C
Permanent Lake Red LC
C.I. 15585:1
Permanent Lake Red LCLL
D&C Red No. 9
Irgalite Red LCB
Lionol Red C-FG 3100
PR 53:1
C.I. PR 53:1
Red 6011
Irgalite Red CBNL
Scarlet LC
Jinguanghong
Jinguanghong C
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);
Key Properties
Melting Point
343-345 °C (decomp)
CAS Common Chemistry
Density
1.66 g/cm³
CAS Common Chemistry
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 | 514.15 g/mol | CAS Common Chemistry |
| 514.1490000000001 g/mol | RDKit | |
| 513.9337027759999 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.66 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Ba].O=S(=O)(O)C1=CC(Cl)=C(C=C1N=NC2=C(O)C=CC=3C=CC=CC32)C | CAS Common Chemistry |
| 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); | CAS Common Chemistry |
| InChI Key | InChIKey=LOCSDXVLKWANCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 343-345 °C (decomp) | CAS Common Chemistry |
| Name | C.I. Pigment Red 53:1 | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 99.32000000000001 Ų | RDKit |
| LogP | 4.788520000000004 | RDKit |
| Molar Refractivity | 101.54640000000003 | RDKit |
