N-(4-bromo-2-ethylphenyl)acetamide

• ChemBase ID: 91322
• Molecular Formular: C10H12BrNO
• Molecular Mass: 242.11238
• Monoisotopic Mass: 241.01022601
• SMILES: Brc1cc(c(cc1)NC(=O)C)CC
• Canonical SMILES: CCc1cc(Br)ccc1NC(=O)C
• InChI: InChI=1S/C10H12BrNO/c1-3-8-6-9(11)4-5-10(8)12-7(2)13/h4-6H,3H2,1-2H3,(H,12,13)
• InChIKey: OMNWZCYGIXXMPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-ethylphenyl)acetamide
• IUPAC Traditional name: 2-ethyl-4-bromoacetanilide
• Synonyms: 4-Bromo-2-ethylacetanilide; 4'-Bromo-2'-ethylacetanilide; 4-溴-2-乙基乙酰苯胺

Database IDs

• CAS Number: 51688-73-4
• MDL Number: MFCD00173751
• PubChem SID: 162078026
• PubChem CID: 2735223

CALCULATED PROPERTIES

• Acid pKa: 14.397701
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9376988
• LogD (pH = 7.4): 2.9376988
• Log P: 2.9376988
• Molar Refractivity: 58.186 cm^3
• Polarizability: 21.595896 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-144°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%