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Molecule
2-Chloroanthraquinone
CAS: 131-09-9 · C14H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131-09-9
- Molecular Formula
- C14H7ClO2
- Molecular Mass
- 242.66 g/mol
Identifiers
CAS Registry Number
131-09-9
SMILES
O=C1c2ccccc2C(=O)c2cc(Cl)ccc21
InChI Key
FPKCTSIVDAWGFA-UHFFFAOYSA-N
InChI
InChI=1S/C14H7ClO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H
Names and Synonyms
- 2-Chloroanthraquinone Systematic Name
- 9,10-Anthracenedione, 2-chloro- Synonym
- Anthraquinone, 2-chloro- Synonym
- 2-Chloro-9,10-anthracenedione Synonym
- β-Chloroanthraquinone Synonym
- 2-Chloroanthraquinone Synonym
- 2-Chloro-9,10-anthraquinone Synonym
- NSC 1702 Synonym
- 2-Chloro-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.66 g/mol | CAS Common Chemistry |
| 242.66099999999997 g/mol | RDKit | |
| 242.661 g/mol | RDKit | |
| 242.658 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=CC(Cl)=CC=C13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H7ClO2/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=FPKCTSIVDAWGFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C | CAS Common Chemistry |
| Name | 2-Chloroanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.115400000000001 | RDKit |
| 3.1154 | RDKit | |
| Molar Refractivity | 64.75900000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 242.013457144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 242.66 g/mol. Edit any field — others recompute live.
