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Molecule
Coumarin 7
CAS: 27425-55-4 · C20H19N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 27425-55-4
- Molecular Formula
- C20H19N3O2
- Molecular Mass
- 333.39 g/mol
Identifiers
CAS Registry Number
27425-55-4
SMILES
CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
InChI Key
GOLORTLGFDVFDW-UHFFFAOYSA-N
InChI
InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22)
Names and Synonyms
- Coumarin 7 Common Name
- 2H-1-Benzopyran-2-one, 3-(1H-benzimidazol-2-yl)-7-(diethylamino)- Synonym
- Coumarin, 3-(2-benzimidazolyl)-7-(diethylamino)- Synonym
- 3-(1H-Benzimidazol-2-yl)-7-(diethylamino)-2H-1-benzopyran-2-one Synonym
- 3-(2-Benzimidazolyl)-7-(diethylamino)coumarin Synonym
- Coumarin 7 Synonym
- Coumarin 535 Synonym
- Oracet Yellow 8GF Synonym
- C.I. Disperse Yellow 82 Synonym
- Setaron Brilliant Flavine 8GFF Synonym
- Terasil Brilliant Flavine 8GFF Synonym
- Disperse Yellow 82 Synonym
- Kayaset Yellow SF-G Synonym
- K 7 Synonym
- Polycron Brilliant Yellow 10GF Synonym
- Terasil Flavine 8GFF Synonym
- Sumikaron Brilliant Flavine S 10G Synonym
- Disperse Yellow 8GFF Synonym
- Yellow 8GFF Synonym
- Solvent Yellow 185 Synonym
- C.I. Solvent Yellow 185 Synonym
- C.I. 551200 Synonym
- Solvent Yellow 145 Synonym
- C.I. Solvent Yellow 145 Synonym
- Keystone Fluorescent Yellow 10G Synonym
- NSC 303254 Synonym
- 3-(Benzimidazol-2-yl)-7-diethylamino-2H-benzopyran-2-one Synonym
- Day-Glo Savannah Yellow Synonym
- C.I. Solvent Yellow 171 Synonym
- Fluorescent Yellow 9GF Synonym
- 3-(2′-Benzimidazolyl)-7-(diethylamino)coumarin Synonym
- D 820 Savannah Yellow Synonym
- Savannah Yellow Synonym
- Fluorescent Yellow 10G Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.39 g/mol | CAS Common Chemistry |
| 333.3910000000001 g/mol | RDKit | |
| 333.391 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.345 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC=2C=C(C=CC2C=C1C3=NC=4C=CC=CC4N3)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=GOLORTLGFDVFDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C | CAS Common Chemistry |
| Name | Coumarin 7 | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 62.13 Ų | RDKit |
| LogP | 4.182500000000003 | RDKit |
| 4.1825 | RDKit | |
| Molar Refractivity | 101.13270000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 333.147726848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
External Resources
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MW = 333.39 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
