2-(4-Hydroxy-3-methoxybenzylidene)malonic acid
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Basic information
- CAS
4475-29-0- Standard SMILES
COc1cc(C=C(C(=O)O)C(=O)O)ccc1O- InChIKey
QQNCKWXXHNJAQX-UHFFFAOYSA-N- Molecular formula
- C11H10O6
- Average molar mass
- 238.19 g/mol
- Monoisotopic mass
- 238.04773803
Names & identifiers
- Preferred name
- 2-(4-Hydroxy-3-methoxybenzylidene)malonic acid
- IUPAC
- 2-[(4-hydroxy-3-methoxyphenyl)methylidene]propanedioic acid
- English name
- Propanedioic acid, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
- Molecular formula
- C11H10O6
- Molecular weight
- 238.19
Names & synonyms
Ferulic Acid Impurity 34475-29-02-(4-hydroxy-3-methoxybenzylidene)malonic acid2-[(4-Hydroxy-3-methoxyphenyl)methylene]propanedioic acidSCHEMBL2213640DB-392210Propanedioic acid, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
Database identifiers
- CAS
4475-29-0- PubChem CID
- 20346737
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Melting point
- 131 °C · 131 °C(Solv: ethanol (64-17-5))
- Boiling point
- 464.1 · 464.1±45.0 °C(Predicted)
- Density
- 1.503 · 1.503±0.06 g/cm3(Predicted)
- pka
- 1.91 · 1.91±0.10(Predicted)
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Compound notes
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