1-tert-butyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 91523
• Molecular Formular: C8H11NO2
• Molecular Mass: 153.17844
• Monoisotopic Mass: 153.0789786
• SMILES: N1(C(C)(C)C)C(=O)C=CC1=O
• Canonical SMILES: CC(N1C(=O)C=CC1=O)(C)C
• InChI: InChI=1S/C8H11NO2/c1-8(2,3)9-6(10)4-5-7(9)11/h4-5H,1-3H3
• InChIKey: YEKDUBMGZZTUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-tert-butylpyrrole-2,5-dione
• Synonyms: N-tert-Butylmaleimide; N-tert-Butylmaleimide; 1-(tert-Butyl)-1H-pyrrole-2,5-dione; N-叔丁基马来酰亚胺

Database IDs

• CAS Number: 4144-22-3
• MDL Number: MFCD00191885
• PubChem SID: 24864090; 162078222
• PubChem CID: 643190

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6417328
• LogD (pH = 7.4): 0.6417328
• Log P: 0.6417328
• Molar Refractivity: 42.0537 cm^3
• Polarizability: 15.794343 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 189 °C(lit.)
• Flash Point: 176 °F; 80 °C
• Density: 1.059 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H11NO2

DETAILS

Sigma Aldrich - 386421

Packaging
1 g in glass bottle