CAS 4898-58-2 1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis(phenylamino)-, 1,4-dimethyl ester (HCID 78610)

Substructure search Find similar structures

Basic information

CAS: 4898-58-2
Standard SMILES: COC(=O)C1=C(Nc2ccccc2)CC(C(=O)OC)=C(Nc2ccccc2)C1
InChIKey: JAWHCRQIVXIBNR-UHFFFAOYSA-N
Molecular formula: C22H22N2O4
Average molar mass: 378.4 g/mol
Monoisotopic mass: 378.15795718

Names & identifiers

Preferred name: 1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis(phenylamino)-, 1,4-dimethyl ester
IUPAC: dimethyl 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylate
English name: dimethyl 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylate
Molecular formula: C22H22N2O4
Molecular weight: 378.42

Names & synonyms

Dimethyl 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylate4898-58-2EINECS 225-524-9DTXSID60636402,5-Dianilino-3,6-dihydro-1,4-benzenedicarboxylic acid, dimethyl ester1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis(phenylamino)-, dimethyl esterDimethyl 2,5-dianilino-1,4-cyclohexadiene-1,4-dicarboxylate1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis(phenylamino)-, 1,4-dimethyl esterRefChem:416565DTXCID2040656225-524-9SCHEMBL3909905

Show more names

2,5-Dianilino-1,4-cyclohexadiene-1,4-dicarboxylic acid dimethyl ester

MFCD11500132NS00031841dimethyl 2,5-dianilino-3,6-dihydroterephthalatedimethyl 3,6-dihydro-2,5-dianilinoterephthalate2,5-dianilino-3,6-dihydroterephthalic acid dimethyl ester2,5-bis(phenylamino)-1,4-cyclohexadiene-1,4-dicarboxylic acid dimethyl ester

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 76.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 28
Formal charge: 0
Complexity: 585

Physicochemical properties

Boiling point: 539.1 · 539.1±50.0 °C(Predicted)
Density: 1.304 · 1.304±0.06 g/cm3(Predicted)
pka: -0.65 · -0.65±0.60(Predicted)
EPA Substance Registry System: 1 · 1,4-Cyclohexadiene-1,4-dicarboxylic acid, 2,5-bis(phenylamino)-, dimethyl ester (4898-58-2)
TSCA: TSCA listed