2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide

• ChemBase ID: 157972
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: Cc1cccc(c1N(C1CCOC1=O)C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(c1c(C)cccc1C)C1CCOC1=O
• InChI: InChI=1S/C14H16ClNO3/c1-9-4-3-5-10(2)13(9)16(12(17)8-15)11-6-7-19-14(11)18/h3-5,11H,6-8H2,1-2H3
• InChIKey: OWDLFBLNMPCXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxooxolan-3-yl)acetamide
• IUPAC Traditional name: ofurace
• Synonyms: Ofurace; 呋酰胺

Database IDs

• CAS Number: 58810-48-3
• EC Number: 261-451-9
• MDL Number: MFCD01632753
• Beilstein Number: 1653655
• PubChem SID: 162252108; 24869855
• PubChem CID: 42850

CALCULATED PROPERTIES

• Acid pKa: 16.694822
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3634772
• LogD (pH = 7.4): 2.3634772
• Log P: 2.3634772
• Molar Refractivity: 72.3679 cm^3
• Polarizability: 28.010988 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: AE1300200
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H16ClNO3

DETAILS

Sigma Aldrich - 46143

Legal Information
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