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7-Amino-4-(Trifluoromethyl)Coumarin
CAS: 53518-15-3 | C10H6F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53518-15-3
Molecular Formula:
C10H6F3NO2
Molecular Mass:
229.16 g/mol
Names and Synonyms:
7-Amino-4-(Trifluoromethyl)Coumarin
2H-1-Benzopyran-2-one, 7-amino-4-(trifluoromethyl)-
7-Amino-4-(trifluoromethyl)-2H-1-benzopyran-2-one
Coumarin 151
7-Amino-4-(trifluoromethyl)coumarin
Coumarin 490
4-(Trifluoromethyl)-7-aminocoumarin
NSC 337981
Identifiers:
SMILES:
Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChI:
InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2
Key Properties
Melting Point
218.8 °C
CAS Common Chemistry
Density
1.59 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 | 229.16 g/mol | CAS Common Chemistry |
| 229.15699999999998 g/mol | RDKit | |
| 229.035063092 g/mol | RDKit | |
| Density | 1.59 g/cm³ | CAS Common Chemistry |
| 1.59 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC=2C=C(N)C=CC2C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H6F3NO2/c11-10(12,13)7-4-9(15)16-8-3-5(14)1-2-6(7)8/h1-4H,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JBNOVHJXQSHGRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218.8 °C | CAS Common Chemistry |
| Name | 7-Amino-4-(trifluoromethyl)coumarin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.230000000000004 Ų | RDKit |
| LogP | 2.394 | RDKit |
| Molar Refractivity | 51.8984 | RDKit |
