2,5-dioxopyrrolidin-1-yl 2,2,2-trichloroethyl carbonate

• ChemBase ID: 150332
• Molecular Formular: C7H6Cl3NO5
• Molecular Mass: 290.48524
• Monoisotopic Mass: 288.93115534
• SMILES: C1CC(=O)N(C1=O)OC(=O)OCC(Cl)(Cl)Cl
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C7H6Cl3NO5/c8-7(9,10)3-15-6(14)16-11-4(12)1-2-5(11)13/h1-3H2
• InChIKey: WBZXNGAFYBGQFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 2,2,2-trichloroethyl carbonate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 2,2,2-trichloroethyl carbonate
• Synonyms: 2,5-Dioxopyrrolidin-1-yl (2,2,2-trichloroethyl) carbonate; N-Succinimidyl 2,2,2-trichloroethyl carbonate; N-(2,2,2-Trichloroethoxycarbonyloxy)succinimide; N-(2,2,2-Trichloroethoxycarbonyloxy)succinimide; Succinimidyl 2,2,2-trichloroethyl carbonate; N-(2,2,2-三氯乙氧基甲酰基氧基)琥珀酰亚胺; N-(2,2,2-三氯乙氧基羰基氧基)琥珀酰亚胺; 琥珀酰亚胺基 2,2,2-三氯乙基碳酸酯

Database IDs

• CAS Number: 66065-85-8
• MDL Number: MFCD00075216
• PubChem SID: 162244493; 24860902
• PubChem CID: 4192178

CALCULATED PROPERTIES

• Acid pKa: 17.634184
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3406868
• LogD (pH = 7.4): 1.3406868
• Log P: 1.3406868
• Molar Refractivity: 54.7756 cm^3
• Polarizability: 21.79535 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-113 °C(lit.); 111-113°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37
• Safety Statements: 26-27-28-36/37/39; 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H319-H335; H302-H312-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H6Cl3NO5

DETAILS

Sigma Aldrich - 341096

Packaging
10 g in glass bottle