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Molecule
2,5-Dihydroxy-1,4-Benzoquinone
CAS: 615-94-1 · C6H4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-94-1
- Molecular Formula
- C6H4O4
- Molecular Mass
- 140.09 g/mol
Identifiers
CAS Registry Number
615-94-1
SMILES
O=C1C=C(O)C(=O)C=C1O
InChI Key
QFSYADJLNBHAKO-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H
Names and Synonyms
- 2,5-Dihydroxy-1,4-Benzoquinone Systematic Name
- 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy- Synonym
- p-Benzoquinone, 2,5-dihydroxy- Synonym
- Quinone, 2,5-dihydroxy- Synonym
- 2,5-Dihydroxy-2,5-cyclohexadiene-1,4-dione Synonym
- 2,5-Dihydroxy-p-benzoquinone Synonym
- 2,5-Dihydroxy-1,4-benzoquinone Synonym
- 2,5-Dihydroxycyclohexa-2,5-diene-1,4-dione Synonym
- Anilic acid Synonym
- NSC 3843 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.09 g/mol | CAS Common Chemistry |
| 140.094 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,5-Dihydroxy-1,4-benzoquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(O)C(=O)C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7,10H | CAS Common Chemistry |
| InChI Key | InChIKey=QFSYADJLNBHAKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169-170 °C | CAS Common Chemistry |
| Name | 2,5-Dihydroxy-1,4-benzoquinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 0.02200000000000002 | RDKit |
| 0.022 | RDKit | |
| Molar Refractivity | 31.43759999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 140.010958608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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| 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 = 140.09 g/mol. Edit any field — others recompute live.
