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Molecule
2-Chloro-5-Methyl-1,4-Benzoquinone
CAS: 19832-87-2 · C7H5ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19832-87-2
- Molecular Formula
- C7H5ClO2
- Molecular Mass
- 156.57 g/mol
Identifiers
CAS Registry Number
19832-87-2
SMILES
CC1=CC(=O)C(Cl)=CC1=O
InChI Key
BIUBEGIHROOPTQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
Names and Synonyms
- 2-Chloro-5-Methyl-1,4-Benzoquinone Systematic Name
- 2,5-Cyclohexadiene-1,4-dione, 2-chloro-5-methyl- Synonym
- p-Benzoquinone, 2-chloro-5-methyl- Synonym
- 2-Chloro-5-methyl-2,5-cyclohexadiene-1,4-dione Synonym
- 5-Chloro-2-methyl-1,4-benzoquinone Synonym
- 2-Chloro-5-methyl-p-benzoquinone Synonym
- 2-Chloro-5-methyl-1,4-benzoquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.57 g/mol | CAS Common Chemistry |
| 156.56799999999998 g/mol | RDKit | |
| 156.568 g/mol | RDKit | |
| 156.565 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(C(=O)C=C1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BIUBEGIHROOPTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103.7-104.8 °C | CAS Common Chemistry |
| Name | 2-Chloro-5-methyl-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.2071999999999998 | RDKit |
| 1.2072 | RDKit | |
| Molar Refractivity | 37.70700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 155.99780708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| 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 = 156.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClO2.
