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Molecule
1-Chloroanthraquinone
CAS: 82-44-0 · C14H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82-44-0
- Molecular Formula
- C14H7ClO2
- Molecular Mass
- 242.66 g/mol
Identifiers
CAS Registry Number
82-44-0
SMILES
O=C1c2ccccc2C(=O)c2c(Cl)cccc21
InChI Key
BOCJQSFSGAZAPQ-UHFFFAOYSA-N
InChI
InChI=1S/C14H7ClO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H
Names and Synonyms
- 1-Chloroanthraquinone Synonym
- 9,10-Anthracenedione, 1-chloro- Synonym
- Anthraquinone, 1-chloro- Synonym
- 1-Chloro-9,10-anthracenedione Synonym
- 1-Chloroanthraquinone Synonym
- 1-Chloro-9,10-anthraquinone Synonym
- α-Chloroanthraquinone Synonym
- α-Monochloroanthraquinone Synonym
- NSC 30428 Synonym
- NSC 5138 Synonym
- 1-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)C=3C(Cl)=CC=CC13 | CAS Common Chemistry |
| InChI | InChI=1S/C14H7ClO2/c15-11-7-3-6-10-12(11)14(17)9-5-2-1-4-8(9)13(10)16/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=BOCJQSFSGAZAPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | 1-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
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 242.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H7ClO2.
