2-bromo-N-(3-methoxyphenyl)acetamide

• ChemBase ID: 56111
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(C(=O)Nc1cccc(c1)OC)Br
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C9H10BrNO2/c1-13-8-4-2-3-7(5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: JWGUWIRYYZPGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(3-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(3-methoxyphenyl)acetamide
• Synonyms: 2-Bromo-N-(3-methoxyphenyl)acetamide

Database IDs

• CAS Number: 29182-94-3
• MDL Number: MFCD02974364
• PubChem SID: 162060874
• PubChem CID: 3415340

CALCULATED PROPERTIES

• Acid pKa: 13.297014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.776124
• LogD (pH = 7.4): 1.7761235
• Log P: 1.776124
• Molar Refractivity: 55.1209 cm^3
• Polarizability: 20.514864 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false