3-bromo-N-(2-ethoxyethyl)benzamide

• ChemBase ID: 276432
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: C(=O)(c1cc(Br)ccc1)NCCOCC
• Canonical SMILES: CCOCCNC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C11H14BrNO2/c1-2-15-7-6-13-11(14)9-4-3-5-10(12)8-9/h3-5,8H,2,6-7H2,1H3,(H,13,14)
• InChIKey: YQMSMLHVYYQXIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(2-ethoxyethyl)benzamide
• IUPAC Traditional name: 3-bromo-N-(2-ethoxyethyl)benzamide
• Synonyms: 3-bromo-N-(2-ethoxyethyl)benzamide

Database IDs

• MDL Number: MFCD12080240
• PubChem SID: 164332342
• PubChem CID: 43591470

CALCULATED PROPERTIES

• Acid pKa: 14.633641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.126147
• LogD (pH = 7.4): 2.1261473
• Log P: 2.1261473
• Molar Refractivity: 63.448 cm^3
• Polarizability: 24.051025 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 2.516

Product Information

• Purity: 95%