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1-Chloroanthraquinone
CAS: 82-44-0 | C14H7ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82-44-0
Molecular Formula:
C14H7ClO2
Molecular Mass:
242.66 g/mol
Names and Synonyms:
1-Chloroanthraquinone
9,10-Anthracenedione, 1-chloro-
Anthraquinone, 1-chloro-
1-Chloro-9,10-anthracenedione
1-Chloroanthraquinone
1-Chloro-9,10-anthraquinone
α-Chloroanthraquinone
α-Monochloroanthraquinone
NSC 30428
NSC 5138
1-Chloro-9,10-dihydroanthracene-9,10-dione
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2c(Cl)cccc21
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
Key Properties
Melting Point
162 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.66 g/mol | CAS Common Chemistry |
| 242.66099999999997 g/mol | RDKit | |
| 242.013457144 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 64.75900000000001 | RDKit |
