5,6-Dioxocyclohexa-1,3-diene-1-carboxylic acid
Basic information
- CAS
90109-92-5- Standard SMILES
O=C(O)C1=CC=CC(=O)C1=O- InChIKey
DVHJEJFVJPGNQK-UHFFFAOYSA-N- Molecular formula
- C7H4O4
- Average molar mass
- 152.1 g/mol
- Monoisotopic mass
- 152.0109586
Names & identifiers
- Preferred name
- 5,6-Dioxocyclohexa-1,3-diene-1-carboxylic acid
- IUPAC
- 5,6-dioxocyclohexa-1,3-diene-1-carboxylic acid
- English name
- 1,3-Cyclohexadiene-1-carboxylicacid,5,6-dioxo-(7CI,9CI)
- Molecular formula
- C7H4O4
- Molecular weight
- 152.1
Names & synonyms
90109-92-55,6-dioxocyclohexa-1,3-diene-1-carboxylic acidDTXSID80603038RefChem:298750DTXCID70553795orthoquinone-3-carboxylic acidSCHEMBL10608597DB-2674891,3-Cyclohexadiene-1-carboxylic acid, 5,6-dioxo-Mesalazine Impurity 641,3-Cyclohexadiene-1-carboxylicacid,5,6-dioxo-(7CI,9CI)
Database identifiers
- CAS
90109-92-5- PubChem CID
- 20154716
- DTXSID
DTXSID80603038- Nikkaji
- J2.091.869A
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 71.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Melting point
- 195 · 195-197 °C (decomp)
- Boiling point
- 326.8 · 326.8±42.0 °C(Predicted)
- Density
- 1.579 · 1.579±0.06 g/cm3(Predicted)
- pka
- 1 · 1.00±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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