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2,5-Dihydroxy-1,4-Benzoquinone
CAS: 615-94-1 | C6H4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
615-94-1
Molecular Formula:
C6H4O4
Molecular Weight:
140.094 g/mol
Names and Synonyms:
2,5-Dihydroxy-1,4-Benzoquinone
NSC 3843
Anilic acid
2,5-Dihydroxycyclohexa-2,5-diene-1,4-dione
2,5-Dihydroxy-1,4-benzoquinone
2,5-Dihydroxy-p-benzoquinone
2,5-Dihydroxy-2,5-cyclohexadiene-1,4-dione
Quinone, 2,5-dihydroxy-
p-Benzoquinone, 2,5-dihydroxy-
2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-
Identifiers:
SMILES:
O=C1C=C(O)C(=O)C=C1O
InChI:
InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.094 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.010958608 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 74.6 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.02200000000000002 | RDKit |
| molecular_mass | 140.09 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2,5-Dihydroxy-1,4-benzoquinone None | Legacy Database |
| cas-canonical-smile | O=C1C=C(O)C(=O)C=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H None | Legacy Database |
| cas-inchi-key | InChIKey=QFSYADJLNBHAKO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 169-170 °C None | Legacy Database |
| cas-name | 2,5-Dihydroxy-1,4-benzoquinone None | Legacy Database |
| wikipedia-name | 2,5-Dihydroxy-1,4-benzoquinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.43759999999999 | RDKit |
