2-chloro-N-(2-cyano-1-benzofuran-3-yl)acetamide

• ChemBase ID: 234877
• Molecular Formular: C11H7ClN2O2
• Molecular Mass: 234.63848
• Monoisotopic Mass: 234.01960515
• SMILES: c1(c(oc2c1cccc2)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C#N)oc2c1cccc2
• InChI: InChI=1S/C11H7ClN2O2/c12-5-10(15)14-11-7-3-1-2-4-8(7)16-9(11)6-13/h1-4H,5H2,(H,14,15)
• InChIKey: WABHXSZCVUSUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyano-1-benzofuran-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-cyano-1-benzofuran-3-yl)acetamide
• Synonyms: 2-chloro-N-(2-cyano-1-benzofuran-3-yl)acetamide

Database IDs

• MDL Number: MFCD06337037
• PubChem SID: 164290787
• PubChem CID: 2120325

CALCULATED PROPERTIES

• Acid pKa: 10.666369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6835179
• LogD (pH = 7.4): 1.6832973
• Log P: 1.6835207
• Molar Refractivity: 60.1144 cm^3
• Polarizability: 23.267809 Å^3
• Polar Surface Area: 66.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.665

Product Information

• Purity: 95%