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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
Names and Synonyms:
Dichlone
1,4-Naphthalenedione, 2,3-dichloro-
1,4-Naphthoquinone, 2,3-dichloro-
2,3-Dichloro-1,4-naphthalenedione
USR 604
Compound 604
Dichlone
2,3-Dichloro-1,4-naphthoquinone
Phygon
Phygon Seed Protectant
Sanquinon
Diclone
Algistat
Phygon XL
2,3-Dichloro-1,4-dihydro-1,4-dioxonaphthalene
Algistat (quinone)
NSC 537
2,3-Dichloro-p-naphthoquinone
2,3-Dichloro-1,4-dihydronaphthalene-1,4-dione
Identifiers:
SMILES:
O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
InChI:
InChI=1S/C10H4Cl2O2/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13/h1-4H
Key Properties
Boiling Point
275 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
195 °C
CAS Common Chemistry
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 | 227.05 g/mol | CAS Common Chemistry |
| 227.04600000000002 g/mol | RDKit | |
| 225.958834728 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichlone | CAS Common Chemistry |
| Boiling Point | 275 °C @ Press: 2 Torr | 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 |
| Dichlone | 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 |
| Molar Refractivity | 53.83500000000001 | RDKit |
