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Molecule
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
Identifiers
CAS Registry Number
5160-02-1
SMILES
Cc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)O)cc1Cl.[Ba]
InChI Key
LOCSDXVLKWANCT-UHFFFAOYSA-N
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);
Names and Synonyms
- C.I. Pigment Red 53:1 Common Name
- Benzenesulfonic acid, 5-chloro-2-[2-(2-hydroxy-1-naphthalenyl)diazenyl]-4-methyl-, barium salt (2:1) Synonym
- C.I. Pigment Red 53, barium salt (2:1) Synonym
- Benzenesulfonic acid, 5-chloro-2-[(2-hydroxy-1-naphthalenyl)azo]-4-methyl-, barium salt (2:1) Synonym
- C.I. Pigment Red 53, Ba salt Synonym
- 1860 Red Synonym
- Bronze Scarlet CA Synonym
- Bronze Scarlet CBA Synonym
- Bronze Scarlet CTA Synonym
- Eljon Lake Red C Synonym
- Lake Red C 18287 Synonym
- Lake Red C 21245 Synonym
- Lake Red C 27200 Synonym
- Lake Red C 27217 Synonym
- Lake Red C 27218 Synonym
- Latexol Scarlet R Synonym
- Pigment Lake Red BFC Synonym
- D and C Red No. 9 Synonym
- Lake Red CBA Synonym
- Lake Red C-RLC 232 Synonym
- Pigment Lake Red LC Synonym
- Lake Red Toner LCLL Synonym
- Lake Red ZhB Synonym
- Pigment Red 53:1 Synonym
- Astro Orange Synonym
- Atomic Red Synonym
- Red No. 204 Synonym
- Carnation Red Synonym
- Desert Red Synonym
- C.I. Pigment Red 53:1 Synonym
- Red ZhB Synonym
- Lake Red GB Synonym
- Red Lake C Synonym
- Segnale Red LCG Synonym
- Segnale Red LCL Synonym
- Japan Red 204 Synonym
- Japan Red No. 204 Synonym
- Symuler Lake Red C Synonym
- Sumikaprint Red C-O Synonym
- Lake Red C Synonym
- Permanent Lake Red LC Synonym
- C.I. 15585:1 Synonym
- Permanent Lake Red LCLL Synonym
- D&C Red No. 9 Synonym
- Irgalite Red LCB Synonym
- Lionol Red C-FG 3100 Synonym
- PR 53:1 Synonym
- C.I. PR 53:1 Synonym
- Red 6011 Synonym
- Irgalite Red CBNL Synonym
- Scarlet LC Synonym
- Jinguanghong Synonym
- Jinguanghong C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 514.15 g/mol | CAS Common Chemistry |
| 514.1490000000001 g/mol | RDKit | |
| 514.149 g/mol | RDKit | |
| 516.154 g/mol | chempirical lib | |
| 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 |
| 99.32 Ų | RDKit | |
| LogP | 4.788520000000004 | RDKit |
| 4.7885 | RDKit | |
| Molar Refractivity | 101.54640000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 513.9337027759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 514.15 g/mol; density = 1.660 g/mL. Edit any field — others recompute live.
