2-chloro-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 11384
• Molecular Formular: C7H8ClNO2
• Molecular Mass: 173.59692
• Monoisotopic Mass: 173.02435618
• SMILES: c1(occc1)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1ccco1
• InChI: InChI=1S/C7H8ClNO2/c8-4-7(10)9-5-6-2-1-3-11-6/h1-3H,4-5H2,(H,9,10)
• InChIKey: DRDCOQBVIBGWCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(furan-2-ylmethyl)acetamide
• Synonyms: 2-Chloro-N-(2-furylmethyl)acetamide; N-(Chloroacetyl)furfurylamine; 2-{[(Chloroacetyl)amino]methyl}furan; 2-Chloro-N-[(fur-2-yl)methyl]acetamide; 2-chloro-N-(furan-2-ylmethyl)acetamide

Database IDs

• CAS Number: 40914-13-4
• MDL Number: MFCD00297044
• PubChem SID: 160974691
• PubChem CID: 720922

CALCULATED PROPERTIES

• Acid pKa: 10.3671
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.51544607
• LogD (pH = 7.4): 0.5150365
• Log P: 0.5154513
• Molar Refractivity: 41.1193 cm^3
• Polarizability: 15.847009 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 42 °C; 39-42°C; 80 - 82°C
• Partition Coefficient: 0.124
• Hydrophobicity(logP): 0.739

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%