Basic information
- CAS
584-45-2- Standard SMILES
O=C(O)C(=Cc1ccccc1)C(=O)O- InChIKey
KXTAOXNYQGASTA-UHFFFAOYSA-N- Molecular formula
- C10H8O4
- Average molar mass
- 192.17 g/mol
- Monoisotopic mass
- 192.04225873
Names & identifiers
- Preferred name
- Benzalmalonic acid
- IUPAC
- 2-benzylidenepropanedioic acid
- English name
- benzylidenemalonic acid
- Molecular formula
- C10H8O4
- Molecular weight
- 192.17
Names & synonyms
Benzylidenemalonic acidBenzalmalonic acid584-45-2Malonic acid, benzylidene-DTXSID80207111RefChem:1077933DTXCID80129602209-538-22-benzylidenepropanedioic acid2-Benzylidenemalonic acidPropanedioic acid, (phenylmethylene)-2-(phenylmethylidene)propanedioic acid
Show more names
KXTAOXNYQGASTA-UHFFFAOYSA-N2-Phenylmethylenepropanedioic acidPropanedioic acid, 2-(phenylmethylene)-
CHEMBL2148183EINECS 209-538-2BRN 2048635benzalmalonsaurestyrene dicarboxylic acidBenzylidenepropanedioic acid2-Benzylidenemalonic acid #SCHEMBL39098
Database identifiers
- CAS
584-45-2- PubChem CID
- 95677
- DTXSID
DTXSID80207111- ChEMBL
CHEMBL2148183- EC Number
- 209-538-2
- Nikkaji
- J95.737B
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 245
Experimental & physicochemical properties
SpringerMaterials PropertiesDiamagnetic susceptibility
Physicochemical properties
- Boiling point
- 288.14 °C · 288.14°C (rough estimate)
- Density
- 1.2932 · 1.2932 (rough estimate)
- refractive index
- 1.543 · 1.5430 (estimate)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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