2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one

• ChemBase ID: 157555
• Molecular Formular: C11H13Cl2NO3
• Molecular Mass: 278.13182
• Monoisotopic Mass: 277.02724864
• SMILES: CC1(N(CC(O1)c1ccco1)C(=O)C(Cl)Cl)C
• Canonical SMILES: O=C(N1CC(OC1(C)C)c1ccco1)C(Cl)Cl
• InChI: InChI=1S/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3
• InChIKey: MCNOFYBITGAAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one
• IUPAC Traditional name: furilazole
• Synonyms: (RS)-3-Dichloroacetyl-5-(2-furanyl)-2,2-dimethyl-1,3-oxazolidine; Furilazole; 解草噁唑

Database IDs

• CAS Number: 121776-33-8
• MDL Number: MFCD03792863
• Beilstein Number: 11343170
• PubChem SID: 162251692
• PubChem CID: 86187

CALCULATED PROPERTIES

• Acid pKa: 16.445992
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9122751
• LogD (pH = 7.4): 1.9122751
• Log P: 1.9122751
• Molar Refractivity: 64.6569 cm^3
• Polarizability: 25.094395 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-52
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H13Cl2NO3

DETAILS

Sigma Aldrich - 32431

Legal Information
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