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Molecule
7-Amino-4-(Trifluoromethyl)Coumarin
CAS: 53518-15-3 · C10H6F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53518-15-3
- Molecular Formula
- C10H6F3NO2
- Molecular Mass
- 229.16 g/mol
Identifiers
CAS Registry Number
53518-15-3
SMILES
Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChI Key
JBNOVHJXQSHGRL-UHFFFAOYSA-N
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
Names and Synonyms
- 7-Amino-4-(Trifluoromethyl)Coumarin Synonym
- 2H-1-Benzopyran-2-one, 7-amino-4-(trifluoromethyl)- Synonym
- 7-Amino-4-(trifluoromethyl)-2H-1-benzopyran-2-one Synonym
- Coumarin 151 Synonym
- 7-Amino-4-(trifluoromethyl)coumarin Synonym
- Coumarin 490 Synonym
- 4-(Trifluoromethyl)-7-aminocoumarin Synonym
- NSC 337981 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.16 g/mol | CAS Common Chemistry |
| 229.15699999999998 g/mol | RDKit | |
| 229.157 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 |
| 56.23 Ų | RDKit | |
| 52.32 Ų | chempirical lib | |
| LogP | 2.394 | RDKit |
| Molar Refractivity | 51.8984 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 229.035063092 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 = 229.16 g/mol; density = 1.590 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H6F3NO2.
