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Molecule
Chloro-1,4-Benzoquinone
CAS: 695-99-8 · C6H3ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 695-99-8
- Molecular Formula
- C6H3ClO2
- Molecular Mass
- 142.54 g/mol
Identifiers
CAS Registry Number
695-99-8
SMILES
O=C1C=CC(=O)C(Cl)=C1
InChI Key
WOGWYSWDBYCVDY-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H
Names and Synonyms
- Chloro-1,4-Benzoquinone Systematic Name
- 2,5-Cyclohexadiene-1,4-dione, 2-chloro- Synonym
- p-Benzoquinone, 2-chloro- Synonym
- p-Benzoquinone, chloro- Synonym
- 2-Chloro-2,5-cyclohexadiene-1,4-dione Synonym
- Monochloro-p-benzoquinone Synonym
- 2-Chloro-p-benzoquinone Synonym
- 2-Chloro-1,4-benzoquinone Synonym
- Chloro-p-benzoquinone Synonym
- Monochloroquinone Synonym
- Chloroquinone Synonym
- Chloro-1,4-benzoquinone Synonym
- 2-Chloroquinone Synonym
- NSC 526777 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.54 g/mol | CAS Common Chemistry |
| 142.541 g/mol | RDKit | |
| 142.538 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=CC(=O)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=WOGWYSWDBYCVDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56-56.5 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | Chloro-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.8170999999999999 | RDKit |
| 0.8171 | RDKit | |
| Molar Refractivity | 33.089999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 141.982157016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 142.54 g/mol. Edit any field — others recompute live.
