4-bromo-N-(furan-2-ylmethyl)benzamide

• ChemBase ID: 75631
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: o1c(ccc1)CNC(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)NCc1ccco1
• InChI: InChI=1S/C12H10BrNO2/c13-10-5-3-9(4-6-10)12(15)14-8-11-2-1-7-16-11/h1-7H,8H2,(H,14,15)
• InChIKey: BFFZHBHYXIHNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(furan-2-ylmethyl)benzamide
• Synonyms: {[(4-Bromobenzoyl)amino]methyl}furan; 4-Bromo-N-(fur-2-ylmethyl)benzamide

Database IDs

• CAS Number: 312587-75-0
• MDL Number: MFCD00451751
• PubChem SID: 162040549
• PubChem CID: 674898

CALCULATED PROPERTIES

• Acid pKa: 13.609199
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6010344
• LogD (pH = 7.4): 2.6010344
• Log P: 2.6010346
• Molar Refractivity: 64.6594 cm^3
• Polarizability: 24.301134 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant