4-bromo-N-ethylbenzamide

• ChemBase ID: 75783
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: O=C(c1ccc(cc1)Br)NCC
• Canonical SMILES: CCNC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrNO/c1-2-11-9(12)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: JXFKDGIMTQHLIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-ethylbenzamide
• IUPAC Traditional name: 4-bromo-N-ethylbenzamide
• Synonyms: 4-Bromo-N-ethylbenzamide

Database IDs

• CAS Number: 41882-25-1
• MDL Number: MFCD01211865
• PubChem SID: 162040701
• PubChem CID: 4070371

CALCULATED PROPERTIES

• Acid pKa: 14.797699
• 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: 19.660969 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant