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Molecule
Macrolex Yellow
CAS: 94945-27-4 · C20H17ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 94945-27-4
- Molecular Formula
- C20H17ClN2O3
- Molecular Mass
- 368.82 g/mol
Identifiers
CAS Registry Number
94945-27-4
SMILES
CCN(CC)c1ccc2cc(-c3nc4cc(Cl)ccc4o3)c(=O)oc2c1
InChI Key
CBNSBRVOBGWOBM-UHFFFAOYSA-N
InChI
InChI=1S/C20H17ClN2O3/c1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19/h5-11H,3-4H2,1-2H3
Names and Synonyms
- Macrolex Yellow Synonym
- 2H-1-Benzopyran-2-one, 3-(5-chloro-2-benzoxazolyl)-7-(diethylamino)- Synonym
- 3-(5-Chloro-2-benzoxazolyl)-7-(diethylamino)-2H-1-benzopyran-2-one Synonym
- Intrasil Brilliant Yellow 10GF Synonym
- Macrolex Fluorescent Yellow 10GN Synonym
- C.I. Disperse Yellow 232 Synonym
- Disperse Yellow 232 Synonym
- C.I. 55165 Synonym
- Macrolex 10GN Synonym
- Solvent Yellow 160:1 Synonym
- C.I. Solvent Yellow 160:1 Synonym
- Macrolex fluorescent yellow Synonym
- Macrolex Fl Yellow 10GN Synonym
- Macrolex yellow Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 368.82 g/mol | CAS Common Chemistry |
| 368.8200000000001 g/mol | RDKit | |
| 368.817 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2=CC(=CC=C2C=C1C3=NC=4C=C(Cl)C=CC4O3)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H17ClN2O3/c1-3-23(4-2)14-7-5-12-9-15(20(24)26-18(12)11-14)19-22-16-10-13(21)6-8-17(16)25-19/h5-11H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CBNSBRVOBGWOBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-196 °C @ Solvent: Dimethylformamide | CAS Common Chemistry |
| Name | Macrolex yellow | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 59.480000000000004 Ų | RDKit |
| 59.48 Ų | RDKit | |
| LogP | 5.100800000000003 | RDKit |
| 5.1008 | RDKit | |
| Molar Refractivity | 104.05800000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 368.09277008399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
External Resources
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MW = 368.82 g/mol. Edit any field — others recompute live.
