1-(3-chloro-2-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61294
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: N1(c2c(c(Cl)ccc2)C)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1cccc(c1C)Cl
• InChI: InChI=1S/C11H8ClNO2/c1-7-8(12)3-2-4-9(7)13-10(14)5-6-11(13)15/h2-6H,1H3
• InChIKey: XQCSESYNWRKWCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3-chloro-2-methylphenyl)pyrrole-2,5-dione
• Synonyms: 1-(3-Chloro-2-methylphenyl)-1H-pyrrole-2,5-dione; 1-(3-Chloro-2-methyl-phenyl)-pyrrole-2,5-dione

Database IDs

• CAS Number: 58670-25-0
• MDL Number: MFCD00086922
• PubChem SID: 162027035
• PubChem CID: 243573

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.363196
• LogD (pH = 7.4): 2.3631976
• Log P: 2.3631976
• Molar Refractivity: 57.8717 cm^3
• Polarizability: 21.65289 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.241

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%