Back to Search
2-Chloro-5-Methyl-1,4-Benzoquinone
CAS: 19832-87-2 | C7H5ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19832-87-2
Molecular Formula:
C7H5ClO2
Molecular Mass:
156.57 g/mol
Names and Synonyms:
2-Chloro-5-Methyl-1,4-Benzoquinone
2,5-Cyclohexadiene-1,4-dione, 2-chloro-5-methyl-
p-Benzoquinone, 2-chloro-5-methyl-
2-Chloro-5-methyl-2,5-cyclohexadiene-1,4-dione
5-Chloro-2-methyl-1,4-benzoquinone
2-Chloro-5-methyl-p-benzoquinone
2-Chloro-5-methyl-1,4-benzoquinone
Identifiers:
SMILES:
CC1=CC(=O)C(Cl)=CC1=O
InChI:
InChI=1S/C7H5ClO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
Key Properties
Melting Point
103.7-104.8 °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 | 156.57 g/mol | CAS Common Chemistry |
| 156.56799999999998 g/mol | RDKit | |
| 155.99780708 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 37.70700000000001 | RDKit |
