3,4-dichloro-1-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61301
• Molecular Formular: C10H5Cl2NO2
• Molecular Mass: 242.0582
• Monoisotopic Mass: 240.96973377
• SMILES: N1(C(=O)C(=C(C1=O)Cl)Cl)c1ccccc1
• Canonical SMILES: O=C1C(=C(C(=O)N1c1ccccc1)Cl)Cl
• InChI: InChI=1S/C10H5Cl2NO2/c11-7-8(12)10(15)13(9(7)14)6-4-2-1-3-5-6/h1-5H
• InChIKey: CZLKFADFZAWWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-1-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3,4-dichloro-1-phenylpyrrole-2,5-dione
• Synonyms: 3,4-Dichloro-1-phenyl-pyrrol-2,5-dione; 2,3-Dichloro-N-phenylmaleimide; 3,4-Dichloro-1-phenyl-1H-pyrrole-2,5-dione; 3,4-二氯-1-苯基-吡咯-2,5-二酮; 2,3-二氯-N-苯基马来酰亚胺

Database IDs

• CAS Number: 3876-05-9
• MDL Number: MFCD00223924
• PubChem SID: 162027042; 24879541
• PubChem CID: 617861

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.023636
• LogD (pH = 7.4): 2.0236363
• Log P: 2.0236363
• Molar Refractivity: 57.6083 cm^3
• Polarizability: 21.790535 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-205 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C10H5Cl2NO2

DETAILS

Sigma Aldrich - 556297

Packaging
1, 5 g in glass bottle