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Molecule
2-Chloro-1,4-Naphthoquinone
CAS: 1010-60-2 · C10H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1010-60-2
- Molecular Formula
- C10H5ClO2
- Molecular Mass
- 192.60 g/mol
Identifiers
CAS Registry Number
1010-60-2
SMILES
O=C1C=C(Cl)C(=O)c2ccccc21
InChI Key
CCTJHVLTAJTPBV-UHFFFAOYSA-N
InChI
InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
Names and Synonyms
- 2-Chloro-1,4-Naphthoquinone Synonym
- 1,4-Naphthalenedione, 2-chloro- Synonym
- 1,4-Naphthoquinone, 2-chloro- Synonym
- 2-Chloro-1,4-naphthalenedione Synonym
- 2-Chloronaphthoquinone Synonym
- 2-Chloro-1,4-naphthoquinone Synonym
- NSC 400597 Synonym
- 2-Chloro-1,4-dihydronaphthalene-1,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.60 g/mol | CAS Common Chemistry |
| 192.60100000000003 g/mol | RDKit | |
| 192.601 g/mol | RDKit | |
| 192.598 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=C(Cl)C(=O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=CCTJHVLTAJTPBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-114 °C | CAS Common Chemistry |
| Name | 2-Chloro-1,4-naphthoquinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.1883 | RDKit |
| Molar Refractivity | 49.039000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.99780708 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 192.60 g/mol. Edit any field — others recompute live.
