2-bromo-N-(oxolan-2-ylmethyl)acetamide

• ChemBase ID: 51100
• Molecular Formular: C7H12BrNO2
• Molecular Mass: 222.07968
• Monoisotopic Mass: 221.00514063
• SMILES: C(=O)(NCC1OCCC1)CBr
• Canonical SMILES: BrCC(=O)NCC1CCCO1
• InChI: InChI=1S/C7H12BrNO2/c8-4-7(10)9-5-6-2-1-3-11-6/h6H,1-5H2,(H,9,10)
• InChIKey: JUGOUFILNKUDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(oxolan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(oxolan-2-ylmethyl)acetamide
• Synonyms: 2-bromo-N-(tetrahydrofuran-2-ylmethyl)acetamide; 2-Bromo-N-(tetrahydro-2-furanylmethyl)acetamide

Database IDs

• CAS Number: 90271-69-5
• MDL Number: MFCD06149124
• PubChem SID: 162055863
• PubChem CID: 17381686

CALCULATED PROPERTIES

• Acid pKa: 13.0390005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33481583
• LogD (pH = 7.4): 0.33481497
• Log P: 0.33481583
• Molar Refractivity: 45.354 cm^3
• Polarizability: 17.707523 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false