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Molecule
Chloranilic Acid
CAS: 87-88-7 · C6H2Cl2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87-88-7
- Molecular Formula
- C6H2Cl2O4
- Molecular Mass
- 208.98 g/mol
Identifiers
CAS Registry Number
87-88-7
SMILES
O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl
InChI Key
IPPWILKGXFOXHO-UHFFFAOYSA-N
InChI
InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H
Names and Synonyms
- Chloranilic Acid Common Name
- 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy- Synonym
- p-Benzoquinone, 2,5-dichloro-3,6-dihydroxy- Synonym
- Quinone, 2,5-dichloro-3,6-dihydroxy- Synonym
- 2,5-Dichloro-3,6-dihydroxy-2,5-cyclohexadiene-1,4-dione Synonym
- Chloranilic acid Synonym
- 2,5-Dichloro-3,6-dihydroxy-p-benzoquinone Synonym
- 2,5-Dichloro-3,6-dihydroxy-1,4-quinone Synonym
- 2,5-Dihydroxy-3,6-dichloro-1,4-benzoquinone Synonym
- 2,5-Dihydroxy-3,6-dichlorobenzoquinone Synonym
- 3,6-Dichloro-2,5-dihydroxy-1,4-benzoquinone Synonym
- 2,5-Dichloro-3,6-dihydroxy-1,4-benzoquinone Synonym
- p-Chloranilic acid Synonym
- NSC 6108 Synonym
- NSC 97383 Synonym
- 3,6-Dichloro-2,5-dihydroxybenzoquinone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.98 g/mol | CAS Common Chemistry |
| 208.984 g/mol | RDKit | |
| 208.978 g/mol | chempirical lib | |
| Density | 1.96 g/cm³ | CAS Common Chemistry |
| 1.957 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloranilic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1C(Cl)=C(O)C(=O)C(Cl)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H2Cl2O4/c7-1-3(9)5(11)2(8)6(12)4(1)10/h9,12H | CAS Common Chemistry |
| InChI Key | InChIKey=IPPWILKGXFOXHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 283.5 °C | CAS Common Chemistry |
| Name | Chloranilic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.155 | RDKit |
| Molar Refractivity | 41.029599999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.933013904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 208.98 g/mol; density = 1.960 g/mL. Edit any field — others recompute live.
