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Molecule
Phenprocoumon
CAS: 435-97-2 · C18H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 435-97-2
- Molecular Formula
- C18H16O3
- Molecular Mass
- 280.32 g/mol
Identifiers
CAS Registry Number
435-97-2
SMILES
CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
InChI Key
DQDAYGNAKTZFIW-UHFFFAOYSA-N
InChI
InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3
Names and Synonyms
- Phenprocoumon Synonym
- 2H-1-Benzopyran-2-one, 4-hydroxy-3-(1-phenylpropyl)- Synonym
- Coumarin, 3-(α-ethylbenzyl)-4-hydroxy- Synonym
- 4-Hydroxy-3-(1-phenylpropyl)-2H-1-benzopyran-2-one Synonym
- 3-(α-Ethylbenzyl)-4-hydroxycoumarin Synonym
- Falithrom Synonym
- Liquamar Synonym
- Marcoumar Synonym
- Marcumar Synonym
- Phenprocoumarol Synonym
- Phenprocoumon Synonym
- 3-(1-Phenylpropyl)-4-hydroxycoumarin Synonym
- Phenprocoumarole Synonym
- 3-(α-Phenylpropyl)-4-hydroxycoumarin Synonym
- 4-Hydroxy-2-oxo-3-(1-phenylpropyl)-2H-chromene Synonym
- Fencumar Synonym
- Ro 1-4849 Synonym
- (±)-Phenprocoumon Synonym
- DL-3-(α-Ethylbenzyl)-4-hydroxycoumarin Synonym
- BS 7565 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.32 g/mol | CAS Common Chemistry |
| 280.323 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DQDAYGNAKTZFIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-180 °C | CAS Common Chemistry |
| Name | Phenprocoumon | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.440000000000005 Ų | RDKit |
| 50.44 Ų | RDKit | |
| 46.53 Ų | chempirical lib | |
| LogP | 4.040500000000003 | RDKit |
| 4.0405 | RDKit | |
| Molar Refractivity | 82.72480000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 280.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 280.32 g/mol. Edit any field — others recompute live.
