3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl chloride

• ChemBase ID: 151540
• Molecular Formular: C5H7ClN2O4S
• Molecular Mass: 226.63808
• Monoisotopic Mass: 225.98150539
• SMILES: CS(=O)(=O)N1CCN(C1=O)C(=O)Cl
• Canonical SMILES: ClC(=O)N1CCN(C1=O)S(=O)(=O)C
• InChI: InChI=1S/C5H7ClN2O4S/c1-13(11,12)8-3-2-7(4(6)9)5(8)10/h2-3H2,1H3
• InChIKey: ZWTPALHHEULAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl chloride
• IUPAC Traditional name: 3-methanesulfonyl-2-oxoimidazolidine-1-carbonyl chloride
• Synonyms: 3-Chlorocarbonyl-1-methanesulfonyl-2-imidazolidinone; 3-(Methylsulfonyl)-2-oxoimidazolidine-1-carbonyl chloride; 3-chlorocarbonyl-1-methanesulfonyl-2-imidazolidinone; 1-氯甲酰基-3-甲磺酰基-2-咪唑烷酮

Database IDs

• CAS Number: 41762-76-9
• EC Number: 255-540-1
• MDL Number: MFCD00272360
• PubChem SID: 24879928; 162245693
• PubChem CID: 3016299

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.6090245
• LogD (pH = 7.4): -0.6090245
• Log P: -0.6090245
• Molar Refractivity: 44.4128 cm^3
• Polarizability: 18.073746 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-173 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 3261 8/PG 2

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: ClCOC3N2H4OSO2CH3

DETAILS

Sigma Aldrich - 561312

Packaging
5 g in glass bottle