[(2,2,2-trichloroethoxy)sulfonyl]urea

• ChemBase ID: 140444
• Molecular Formular: C3H5Cl3N2O4S
• Molecular Mass: 271.5068
• Monoisotopic Mass: 269.90356069
• SMILES: C(C(Cl)(Cl)Cl)OS(=O)(=O)NC(=O)N
• Canonical SMILES: NC(=O)NS(=O)(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C3H5Cl3N2O4S/c4-3(5,6)1-12-13(10,11)8-2(7)9/h1H2,(H3,7,8,9)
• InChIKey: QYUJBOJJEGIBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,2,2-trichloroethoxy)sulfonyl]urea
• IUPAC Traditional name: 2,2,2-trichloroethoxysulfonylurea
• Synonyms: Tces-Urea; Aminocarbonylsulfamic acid, 3,3,3-trichloroethoxy ester; N-(2,2,2-Trichloroethoxysulfonyl)urea; 氨基羰基氨基磺酸3,3,3-三氯乙氧基酯; N-(2,2,2-三氯乙氧基磺酰基)脲

Database IDs

• CAS Number: 882739-31-3
• MDL Number: MFCD09265147
• PubChem SID: 162234688; 24885597
• PubChem CID: 16218363

CALCULATED PROPERTIES

• Acid pKa: 3.2947505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.73077905
• LogD (pH = 7.4): -0.7509282
• Log P: 0.19175155
• Molar Refractivity: 47.9856 cm^3
• Polarizability: 19.694939 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-165 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Linear Formula: NH2CONHSO2OCH2CCl3

DETAILS

Sigma Aldrich - 680834

Application
Reagent for Rh-catalyzed urea formation.1
Reagent for cyclic urea synthesis.1

• Reactant for oxidative C-H amination reactions1
Packaging
1, 5 g in glass bottle