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Molecule
Dichlone
CAS: 117-80-6 · C10H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117-80-6
- Molecular Formula
- C10H4Cl2O2
- Molecular Mass
- 227.05 g/mol
Identifiers
CAS Registry Number
117-80-6
SMILES
O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
InChI Key
SVPKNMBRVBMTLB-UHFFFAOYSA-N
InChI
InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H
Names and Synonyms
- Dichlone Common Name
- 1,4-Naphthalenedione, 2,3-dichloro- Synonym
- 1,4-Naphthoquinone, 2,3-dichloro- Synonym
- 2,3-Dichloro-1,4-naphthalenedione Synonym
- USR 604 Synonym
- Compound 604 Synonym
- Dichlone Synonym
- 2,3-Dichloro-1,4-naphthoquinone Synonym
- Phygon Synonym
- Phygon Seed Protectant Synonym
- Sanquinon Synonym
- Diclone Synonym
- Algistat Synonym
- Phygon XL Synonym
- 2,3-Dichloro-1,4-dihydro-1,4-dioxonaphthalene Synonym
- Algistat (quinone) Synonym
- NSC 537 Synonym
- 2,3-Dichloro-p-naphthoquinone Synonym
- 2,3-Dichloro-1,4-dihydronaphthalene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.05 g/mol | CAS Common Chemistry |
| 227.04600000000002 g/mol | RDKit | |
| 227.046 g/mol | RDKit | |
| 227.04 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichlone | CAS Common Chemistry |
| Canonical SMILES | O=C1C(Cl)=C(Cl)C(=O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=SVPKNMBRVBMTLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C | CAS Common Chemistry |
| Name | 2,3-Dichloro-1,4-naphthoquinone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 2.7548000000000004 | RDKit |
| 2.7548 | RDKit | |
| Molar Refractivity | 53.83500000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.958834728 g/mol | RDKit |
| Boiling Point | 275 °C @ 2 Torr | CAS Common Chemistry |
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
160
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100
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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.
External Resources
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MW = 227.05 g/mol. Edit any field — others recompute live.
