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Molecule
Coumachlor
CAS: 81-82-3 · C19H15ClO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-82-3
- Molecular Formula
- C19H15ClO4
- Molecular Mass
- 342.78 g/mol
Identifiers
CAS Registry Number
81-82-3
SMILES
CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
InChI Key
DEKWZWCFHUABHE-UHFFFAOYSA-N
InChI
InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3
Names and Synonyms
- Coumachlor Synonym
- 2H-1-Benzopyran-2-one, 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy- Synonym
- Coumachlor Synonym
- Coumarin, 3-(α-acetonyl-p-chlorobenzyl)-4-hydroxy- Synonym
- 3-[1-(4-Chlorophenyl)-3-oxobutyl]-4-hydroxy-2H-1-benzopyran-2-one Synonym
- 3-(α-Acetonyl-4-chlorobenzyl)-4-hydroxycoumarin Synonym
- 3-(α-p-Chlorophenyl-β-acetylethyl)-4-hydroxycoumarin Synonym
- Experimental Rodenticide 332 Synonym
- Geigy Rodenticide Exp. 332 Synonym
- Tomorin Synonym
- 3-[1-(p-Chlorophenyl)-2-acetylethyl]-4-hydroxycoumarin Synonym
- Cumachlor Synonym
- p-Chlorowarfarin Synonym
- (±)-p-Chlorowarfarin Synonym
- DL-3-(α-Acetonyl-4-chlorobenzyl)-4-hydroxycoumarin Synonym
- (±)-Coumachlor Synonym
- Racemic coumachlor Synonym
- (±)-3-(α-Acetonyl-4-chlorobenzyl)-4-hydroxy coumarin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.78 g/mol | CAS Common Chemistry |
| 342.7780000000001 g/mol | RDKit | |
| 342.778 g/mol | RDKit | |
| 342.775 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coumachlor | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1C(C3=CC=C(Cl)C=C3)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DEKWZWCFHUABHE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-171 °C | CAS Common Chemistry |
| Name | (±)-Coumachlor | CAS Common Chemistry |
| Coumachlor | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
| 67.51 Ų | RDKit | |
| 63.6 Ų | chempirical lib | |
| LogP | 4.263000000000003 | RDKit |
| 4.263 | RDKit | |
| Molar Refractivity | 92.74180000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1579 | RDKit |
| 0.16 | chempirical lib | |
| Exact Mass | 342.06588664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 342.78 g/mol. Edit any field — others recompute live.
