2-bromo-N-phenylbutanamide

• ChemBase ID: 35709
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: C(=O)(Nc1ccccc1)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1ccccc1)Br
• InChI: InChI=1S/C10H12BrNO/c1-2-9(11)10(13)12-8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13)
• InChIKey: LPYHYCASMUNJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-phenylbutanamide
• IUPAC Traditional name: 2-bromo-N-phenylbutanamide
• Synonyms: 2-Bromo-N-phenylbutanamide

Database IDs

• CAS Number: 21486-48-6
• MDL Number: MFCD00297039
• PubChem SID: 160999016
• PubChem CID: 16471741

CALCULATED PROPERTIES

• Acid pKa: 13.532617
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0250819
• LogD (pH = 7.4): 3.0250816
• Log P: 3.0250819
• Molar Refractivity: 57.6756 cm^3
• Polarizability: 21.581743 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false