1-[(4-chlorophenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 230618
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: N1(C(=O)C=CC1=O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C1C=CC(=O)N1Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO2/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(13)15/h1-6H,7H2
• InChIKey: BPKNINBFRMHMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]pyrrole-2,5-dione
• Synonyms: 1-(4-Chloro-benzyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 34569-29-4
• MDL Number: MFCD03966892
• PubChem SID: 164286528
• PubChem CID: 2392334

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9162909
• LogD (pH = 7.4): 1.9162909
• Log P: 1.9162909
• Molar Refractivity: 57.6655 cm^3
• Polarizability: 21.738588 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.701

Product Information

• Purity: 95%