2-chloro-N-(oxan-4-yl)acetamide

• ChemBase ID: 269648
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C(=O)(NC1CCOCC1)CCl
• Canonical SMILES: ClCC(=O)NC1CCOCC1
• InChI: InChI=1S/C7H12ClNO2/c8-5-7(10)9-6-1-3-11-4-2-6/h6H,1-5H2,(H,9,10)
• InChIKey: JIJDOHAQHVHRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(oxan-4-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(oxan-4-yl)acetamide
• Synonyms: 2-chloro-N-(oxan-4-yl)acetamide

Database IDs

• MDL Number: MFCD12088588
• PubChem SID: 164325558
• PubChem CID: 43610031

CALCULATED PROPERTIES

• Acid pKa: 12.965868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30808237
• LogD (pH = 7.4): -0.30808342
• Log P: -0.30808234
• Molar Refractivity: 42.5913 cm^3
• Polarizability: 16.713133 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): -0.833

Product Information

• Purity: 95%