1,5-Cyclohexadiene-1-carboxylic acid, 3,4-dioxo-
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Basic information
- CAS
75435-17-5- Standard SMILES
O=C(O)C1=CC(=O)C(=O)C=C1- InChIKey
DTNCPPNQMPSEJC-UHFFFAOYSA-N- Molecular formula
- C7H4O4
- Average molar mass
- 152.1 g/mol
- Monoisotopic mass
- 152.0109586
Names & identifiers
- Preferred name
- 1,5-Cyclohexadiene-1-carboxylic acid, 3,4-dioxo-
- IUPAC
- 3,4-dioxocyclohexa-1,5-diene-1-carboxylic acid
- English name
- 1,5-Cyclohexadiene-1-carboxylicacid,3,4-dioxo-(7CI,9CI)
- Molecular formula
- C7H4O4
- Molecular weight
- 152.1
Names & synonyms
75435-17-51,5-Cyclohexadiene-1-carboxylic acid, 3,4-dioxo-DTXSID30226357RefChem:221212DTXCID301488483,4-dioxocyclohexa-1,5-diene-1-carboxylic acid4-carboxy-o-benzoquinoneSCHEMBL1310672DB-2676301,5-Cyclohexadiene-1-carboxylicacid,3,4-dioxo-(7CI,9CI)
Database identifiers
- CAS
75435-17-5- PubChem CID
- 156602
- DTXSID
DTXSID30226357- Nikkaji
- J1.616.611A
Properties
Computed structural propertiesFilling in
- XLogP
- -0.4
- 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
- 185 · 185-187 °C (decomp)
- Boiling point
- 287.1 · 287.1±40.0 °C(Predicted)
- Density
- 1.579 · 1.579±0.06 g/cm3(Predicted)
- pka
- 1.41 · 1.41±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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