3-bromo-N-ethylbenzamide

• ChemBase ID: 75757
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: N(CC)C(=O)c1cc(ccc1)Br
• Canonical SMILES: CCNC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C9H10BrNO/c1-2-11-9(12)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: BYCKUGXGVHIJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-ethylbenzamide
• IUPAC Traditional name: 3-bromo-N-ethylbenzamide
• Synonyms: 3-Bromo-N-ethylbenzamide

Database IDs

• CAS Number: 26819-10-3
• MDL Number: MFCD01215180
• PubChem SID: 162040675
• PubChem CID: 4160271

CALCULATED PROPERTIES

• Acid pKa: 14.6693
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1731226
• LogD (pH = 7.4): 2.1731226
• Log P: 2.1731226
• Molar Refractivity: 52.4045 cm^3
• Polarizability: 19.66117 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant