2-bromo-N-(2,6-dimethylphenyl)propanamide

• ChemBase ID: 34758
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: N(C(=O)C(Br)C)c1c(cccc1C)C
• Canonical SMILES: CC(C(=O)Nc1c(C)cccc1C)Br
• InChI: InChI=1S/C11H14BrNO/c1-7-5-4-6-8(2)10(7)13-11(14)9(3)12/h4-6,9H,1-3H3,(H,13,14)
• InChIKey: SIWFSHGMQMQXJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,6-dimethylphenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(2,6-dimethylphenyl)propanamide
• Synonyms: 2-Bromo-N-(2,6-dimethylphenyl)propanamide

Database IDs

• CAS Number: 41708-73-0
• MDL Number: MFCD00224833
• PubChem SID: 160998065
• PubChem CID: 2774050

CALCULATED PROPERTIES

• Acid pKa: 13.821143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5294023
• LogD (pH = 7.4): 3.529402
• Log P: 3.5294023
• Molar Refractivity: 63.234 cm^3
• Polarizability: 23.258661 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false