CAS 5653-88-3 (2E)-2-Benzylidenebutanedioic Acid (HCID 820629)

Substructure search Find similar structures

Basic information

CAS: 5653-88-3
Standard SMILES: O=C(O)C/C(=C\c1ccccc1)C(=O)O
InChIKey: KYILORDWJFEQBS-RMKNXTFCSA-N
Molecular formula: C11H10O4
Average molar mass: 206.19 g/mol

Names & identifiers

Preferred name: (2E)-2-Benzylidenebutanedioic Acid
IUPAC: (2E)-2-benzylidenebutanedioic acid
English name: 2-benzylidenesuccinic acid
Molecular formula: C11H10O4
Molecular weight: 206.2

Names & synonyms

(2E)-2-benzylidenebutanedioic acidRefChem:1049764(E)-2-benzylidenesuccinic acid46427-07-02-benzylidenesuccinic acid5653-88-3Succinic acid, benzylidene-(2E)-2-(phenylmethylidene)butanedioic acidButanedioic acid,(phenylmethylene)-,(E)-NSC-101342-(PHENYLMETHYLENE)BUTANEDIOIC ACIDNCGC00013105-02

Show more names

2-(Phenylmethylene)Benzylidene succinic acidMiglina calcium intermediate2-benzylidenebutanedioic acid(Z)-2-benzylidenesuccinic acidIntermediate of Miglinide Calcium

NCGC00096226-01BS-52278(E)-phenylitaconic acidNSC10134starbld00193382-(e)-benzylidenesuccin2-Propene-1, 3-phenyl-2-(e)-benzylidenesuccinic acid

Database identifiers

CAS: 5653-88-3
PubChem CID: 820629
ChEMBL: CHEMBL1741747
Nikkaji: J117.488F、J729.979F

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 74.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 274

Physicochemical properties

Melting point: 173 · 173-174 °C(Solv: water (7732-18-5))
Boiling point: 420.2 · 420.2±33.0 °C(Predicted)
Density: 1.352 · 1.352
storage temp.: Store at room temperature
pka: 3.92 · 3.92±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338