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Coumarin 7
CAS: 27425-55-4 | C20H19N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27425-55-4
Molecular Formula:
C20H19N3O2
Molecular Mass:
333.39 g/mol
Names and Synonyms:
Coumarin 7
2H-1-Benzopyran-2-one, 3-(1H-benzimidazol-2-yl)-7-(diethylamino)-
Coumarin, 3-(2-benzimidazolyl)-7-(diethylamino)-
3-(1H-Benzimidazol-2-yl)-7-(diethylamino)-2H-1-benzopyran-2-one
3-(2-Benzimidazolyl)-7-(diethylamino)coumarin
Coumarin 7
Coumarin 535
Oracet Yellow 8GF
C.I. Disperse Yellow 82
Setaron Brilliant Flavine 8GFF
Terasil Brilliant Flavine 8GFF
Disperse Yellow 82
Kayaset Yellow SF-G
K 7
Polycron Brilliant Yellow 10GF
Terasil Flavine 8GFF
Sumikaron Brilliant Flavine S 10G
Disperse Yellow 8GFF
Yellow 8GFF
Solvent Yellow 185
C.I. Solvent Yellow 185
C.I. 551200
Solvent Yellow 145
C.I. Solvent Yellow 145
Keystone Fluorescent Yellow 10G
NSC 303254
3-(Benzimidazol-2-yl)-7-diethylamino-2H-benzopyran-2-one
Day-Glo Savannah Yellow
C.I. Solvent Yellow 171
Fluorescent Yellow 9GF
3-(2′-Benzimidazolyl)-7-(diethylamino)coumarin
D 820 Savannah Yellow
Savannah Yellow
Fluorescent Yellow 10G
Identifiers:
SMILES:
CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
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)
Key Properties
Melting Point
242 °C
CAS Common Chemistry
Density
1.35 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 | 333.39 g/mol | CAS Common Chemistry |
| 333.3910000000001 g/mol | RDKit | |
| 333.147726848 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 |
| Molar Refractivity | 101.13270000000006 | RDKit |
