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Molecule
Coumarin 6
CAS: 38215-36-0 · C20H18N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 38215-36-0
- Molecular Formula
- C20H18N2O2S
- Molecular Mass
- 350.44 g/mol
Identifiers
CAS Registry Number
38215-36-0
SMILES
CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChI Key
VBVAVBCYMYWNOU-UHFFFAOYSA-N
InChI
InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3
Names and Synonyms
- Coumarin 6 Synonym
- 2H-1-Benzopyran-2-one, 3-(2-benzothiazolyl)-7-(diethylamino)- Synonym
- Coumarin, 3-(2-benzothiazolyl)-7-(diethylamino)- Synonym
- 3-(2-Benzothiazolyl)-7-(diethylamino)-2H-1-benzopyran-2-one Synonym
- Coumarin 6 Synonym
- Coumarin 540 Synonym
- 3-(2-Benzothiazolyl-7-(diethylamino)coumarin Synonym
- 3-(2′-Benzothiazolyl)-7-N,N-diethylaminocoumarin Synonym
- NSC 290432 Synonym
- 3-(Benzothiazol-2-yl)-7-diethylamino-2H-benzopyran-2-one Synonym
- NK 1858 Synonym
- 3-Benzothiazol-2-yl-7-diethylamino-chromen-2-one Synonym
- 3-(1,3-Benzothiazol-2-yl)-7-(diethylamino)chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.44 g/mol | CAS Common Chemistry |
| 350.4430000000001 g/mol | RDKit | |
| 350.443 g/mol | RDKit | |
| 350.436 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2=CC(=CC=C2C=C1C3=NC=4C=CC=CC4S3)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VBVAVBCYMYWNOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | Coumarin 6 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 46.34 Ų | RDKit |
| LogP | 4.915900000000003 | RDKit |
| 4.9159 | RDKit | |
| Molar Refractivity | 104.65900000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 350.1088988159999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 350.44 g/mol. Edit any field — others recompute live.
