2-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)acetamide

• ChemBase ID: 260610
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: O1c2c(CC1CNC(=O)CCl)cccc2
• Canonical SMILES: ClCC(=O)NCC1Cc2c(O1)cccc2
• InChI: InChI=1S/C11H12ClNO2/c12-6-11(14)13-7-9-5-8-3-1-2-4-10(8)15-9/h1-4,9H,5-7H2,(H,13,14)
• InChIKey: ILTSQTKIVKMQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)acetamide
• Synonyms: 2-chloro-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD12776704
• PubChem SID: 164316520
• PubChem CID: 50988906

CALCULATED PROPERTIES

• Acid pKa: 12.867484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4744368
• LogD (pH = 7.4): 1.4744354
• Log P: 1.4744368
• Molar Refractivity: 57.6478 cm^3
• Polarizability: 22.541172 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.791

Product Information

• Purity: 95%