2-bromo-N-ethylbenzamide

• ChemBase ID: 87840
• Molecular Formular: C9H10BrNO
• Molecular Mass: 228.0858
• Monoisotopic Mass: 226.99457595
• SMILES: N(C(=O)c1c(cccc1)Br)CC
• Canonical SMILES: CCNC(=O)c1ccccc1Br
• InChI: InChI=1S/C9H10BrNO/c1-2-11-9(12)7-5-3-4-6-8(7)10/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: DWCBZUWYUAIEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-ethylbenzamide
• IUPAC Traditional name: 2-bromo-N-ethylbenzamide
• Synonyms: 2-Bromo-N-ethylbenzamide 98%; 2-bromo-N-ethylbenzamide

Database IDs

• CAS Number: 80031-02-3
• MDL Number: MFCD01211894
• PubChem SID: 162074880
• PubChem CID: 3450992

CALCULATED PROPERTIES

• Acid pKa: 13.591976
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1731226
• LogD (pH = 7.4): 2.1731224
• Log P: 2.1731226
• Molar Refractivity: 52.4045 cm^3
• Polarizability: 19.663918 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-95°C

Safety Information

• Storage Warning: Irritant