N-[4-(2-chloroacetyl)phenyl]furan-2-carboxamide

• ChemBase ID: 251825
• Molecular Formular: C13H10ClNO3
• Molecular Mass: 263.6764
• Monoisotopic Mass: 263.03492087
• SMILES: C(=O)(c1occc1)Nc1ccc(C(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)c1ccc(cc1)NC(=O)c1ccco1
• InChI: InChI=1S/C13H10ClNO3/c14-8-11(16)9-3-5-10(6-4-9)15-13(17)12-2-1-7-18-12/h1-7H,8H2,(H,15,17)
• InChIKey: RZLNJWMGGPVYAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]furan-2-carboxamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]furan-2-carboxamide
• Synonyms: N-[4-(2-chloroacetyl)phenyl]-2-furamide

Database IDs

• MDL Number: MFCD07838485
• PubChem SID: 164307735
• PubChem CID: 8893264

CALCULATED PROPERTIES

• Acid pKa: 9.885975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2203517
• LogD (pH = 7.4): 2.2190232
• Log P: 2.2203686
• Molar Refractivity: 69.1384 cm^3
• Polarizability: 25.42341 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.847

Product Information

• Purity: 95%