1-(3-chloro-4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61273
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: N1(c2cc(c(cc2)C)Cl)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C11H8ClNO2/c1-7-2-3-8(6-9(7)12)13-10(14)4-5-11(13)15/h2-6H,1H3
• InChIKey: XZEWOPDHALLILR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)pyrrole-2,5-dione
• Synonyms: 1-(3-Chloro-4-methylphenyl)maleimide; N-(4-Methyl-3-chlorophenyl)maleimide; N-(3-Chloro-4-methylphenyl)maleimide; 1-(3-Chloro-4-methylphenyl)-1H-pyrrole-2,5-dione; 1-(3-chloro-4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione; N-(4-甲基-3-氯苯基)马来酰亚胺

Database IDs

• CAS Number: 52845-68-8
• MDL Number: MFCD00086930
• PubChem SID: 162027014
• PubChem CID: 707109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3631968
• LogD (pH = 7.4): 2.3631976
• Log P: 2.3631976
• Molar Refractivity: 57.8717 cm^3
• Polarizability: 21.652372 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148°C
• Hydrophobicity(logP): 2.641

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%