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

• ChemBase ID: 40428
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: c1(NC(=O)CBr)c(cccc1C)C
• Canonical SMILES: BrCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C10H12BrNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: FMQPTEFSATTZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 32433-61-7; 40251-98-7
• MDL Number: MFCD00215011
• PubChem SID: 162045191
• PubChem CID: 2763487

CALCULATED PROPERTIES

• Acid pKa: 13.965313
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.960638
• LogD (pH = 7.4): 2.9606378
• Log P: 2.960638
• Molar Refractivity: 58.7401 cm^3
• Polarizability: 21.438232 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 151 °C; 148-151°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%