1-benzyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61296
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: N1(C(=O)C=CC1=O)Cc1ccccc1
• Canonical SMILES: O=C1C=CC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C11H9NO2/c13-10-6-7-11(14)12(10)8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: MKRBAPNEJMFMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-benzylpyrrole-2,5-dione
• Synonyms: 1-Benzyl-1H-pyrrole-2,5-dione; N-Benzylmaleimide; N-BENZYL MALEIMIDE; N-Benzylmaleimide; 1-Benzyl-1H-pyrrole-2,5-dione; 1-Benzylpyrrole-2,5-dione; N-苄基马来酰亚胺

Database IDs

• CAS Number: 1631-26-1
• EC Number: 216-631-1
• MDL Number: MFCD00014540
• Beilstein Number: 135801
• PubChem SID: 24865502; 162027037
• PubChem CID: 74204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3122462
• LogD (pH = 7.4): 1.3122462
• Log P: 1.3122462
• Molar Refractivity: 52.8607 cm^3
• Polarizability: 19.84358 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70°C; 69-70°C; 70 °C(lit.); 70°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 1759; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C11H9NO2

DETAILS

MP Biomedicals - 05220592

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 408018

Packaging
10 g in glass bottle