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Molecule
Coumarin 153
CAS: 53518-18-6 · C16H14F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53518-18-6
- Molecular Formula
- C16H14F3NO2
- Molecular Mass
- 309.29 g/mol
Identifiers
CAS Registry Number
53518-18-6
SMILES
O=c1cc(C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3
InChI Key
VSSSHNJONFTXHS-UHFFFAOYSA-N
InChI
InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2
Names and Synonyms
- Coumarin 153 Synonym
- 1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 2,3,6,7-tetrahydro-9-(trifluoromethyl)- Synonym
- 2,3,6,7-Tetrahydro-9-(trifluoromethyl)-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one Synonym
- Coumarin 153 Synonym
- C 6F Synonym
- Pilot 495 Synonym
- Coumarin 540A Synonym
- Coumarin 495 Synonym
- C 153 Synonym
- Coumarin 6F Synonym
- K 153 Synonym
- NSC 338964 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 309.29 g/mol | CAS Common Chemistry |
| 309.2870000000001 g/mol | RDKit | |
| 309.287 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=C3C4=C2CCCN4CCC3)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C16H14F3NO2/c17-16(18,19)12-8-13(21)22-15-10-4-2-6-20-5-1-3-9(14(10)20)7-11(12)15/h7-8H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VSSSHNJONFTXHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Coumarin 153 | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.45 Ų | RDKit |
| LogP | 3.510600000000003 | RDKit |
| 3.5106 | RDKit | |
| 3.7 | chempirical lib | |
| Molar Refractivity | 76.34100000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 309.097663348 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
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MW = 309.29 g/mol. Edit any field — others recompute live.
