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Molecule
Chlorophacinone
CAS: 3691-35-8 · C23H15ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3691-35-8
- Molecular Formula
- C23H15ClO3
- Molecular Mass
- 374.82 g/mol
Identifiers
CAS Registry Number
3691-35-8
SMILES
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1
InChI Key
UDHXJZHVNHGCEC-UHFFFAOYSA-N
InChI
InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H
Names and Synonyms
- Chlorophacinone Common Name
- Drat Synonym
- 1H-Indene-1,3(2H)-dione, 2-[2-(4-chlorophenyl)-2-phenylacetyl]- Synonym
- 1,3-Indandione, 2-[(p-chlorophenyl)phenylacetyl]- Synonym
- 1H-Indene-1,3(2H)-dione, 2-[(4-chlorophenyl)phenylacetyl]- Synonym
- 2-[2-(4-Chlorophenyl)-2-phenylacetyl]-1H-indene-1,3(2H)-dione Synonym
- LM 91 Synonym
- 2-[2-Phenyl-2-(4-chlorophenyl)acetyl]-1,3-indandione Synonym
- Chlorophacinone Synonym
- 2-Acetyl-2-(p-chlorophenyl)-2-phenylindan-1,3-dione Synonym
- Chlorphacinone Synonym
- Raticide-Caid Synonym
- 2-Phenyl-p-chlorophenylacetyl-1,3-indandione Synonym
- 2-[(p-Chlorophenyl)phenylacetyl]-1,3-indandione Synonym
- Chlorphenacone Synonym
- Chlorodiphacinone Synonym
- Caid Synonym
- Ratindan 3 Synonym
- Rozol Synonym
- Liphadione Synonym
- Chlorophacinon Synonym
- Redentin Synonym
- Raticide Synonym
- Kaid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.82 g/mol | CAS Common Chemistry |
| 374.8230000000001 g/mol | RDKit | |
| 374.823 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chlorophacinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C1C(=O)C(C=3C=CC=CC3)C4=CC=C(Cl)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H | CAS Common Chemistry |
| InChI Key | InChIKey=UDHXJZHVNHGCEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138 °C | CAS Common Chemistry |
| Name | Chlorophacinone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 51.21 Ų | RDKit |
| LogP | 4.736400000000003 | RDKit |
| 4.7364 | RDKit | |
| Molar Refractivity | 103.33700000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.087 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 374.07097202 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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20
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.
External Resources
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MW = 374.82 g/mol. Edit any field — others recompute live.
