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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
Names and Synonyms:
Coumarin 153
1H,5H,11H-[1]Benzopyrano[6,7,8-ij]quinolizin-11-one, 2,3,6,7-tetrahydro-9-(trifluoromethyl)-
2,3,6,7-Tetrahydro-9-(trifluoromethyl)-1H,5H,11H-[1]benzopyrano[6,7,8-ij]quinolizin-11-one
Coumarin 153
C 6F
Pilot 495
Coumarin 540A
Coumarin 495
C 153
Coumarin 6F
K 153
NSC 338964
Identifiers:
SMILES:
O=c1cc(C(F)(F)F)c2cc3c4c(c2o1)CCCN4CCC3
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
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 | 309.29 g/mol | CAS Common Chemistry |
| 309.2870000000001 g/mol | RDKit | |
| 309.097663348 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 |
| Molar Refractivity | 76.34100000000004 | RDKit |
