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

• ChemBase ID: 75749
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: o1cccc1CNC(=O)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C12H10BrNO2/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1-7H,8H2,(H,14,15)
• InChIKey: IJKKCHLTWZPXIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-bromo-N-(furan-2-ylmethyl)benzamide
• Synonyms: 3-Bromo-N-(fur-2-ylmethyl)benzamide

Database IDs

• CAS Number: 346663-79-4
• MDL Number: MFCD00504015
• PubChem SID: 162040667
• PubChem CID: 809128

CALCULATED PROPERTIES

• Acid pKa: 13.255086
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6010344
• LogD (pH = 7.4): 2.601034
• Log P: 2.6010346
• Molar Refractivity: 64.6594 cm^3
• Polarizability: 24.301334 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant