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

• ChemBase ID: 7033
• Molecular Formular: C8H7BrFNO
• Molecular Mass: 232.0496832
• Monoisotopic Mass: 230.96950407
• SMILES: c1(Br)cc(F)c(cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1F)Br
• InChI: InChI=1S/C8H7BrFNO/c1-5(12)11-8-3-2-6(9)4-7(8)10/h2-4H,1H3,(H,11,12)
• InChIKey: BCYGKMDWQBWUSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-2-fluorophenyl)acetamide
• IUPAC Traditional name: N-(4-bromo-2-fluorophenyl)acetamide
• Synonyms: 4'-Bromo-2'-fluoroacetanilide; 4′-Bromo-2′-fluoroacetanilide; 4'-Bromo-2'-fluoroacetanilide 98%; N-(4-Bromo-2-fluorophenyl)acetamide; 4'-Bromo-2'-fluoroacetanilide; 4′-溴-2′-氟乙酰苯胺; 4'-溴-2'氟乙酰苯胺

Database IDs

• CAS Number: 326-66-9
• EC Number: 206-314-6
• MDL Number: MFCD00042588
• Beilstein Number: 3250459
• PubChem SID: 160970340; 24862771
• PubChem CID: 67593

CALCULATED PROPERTIES

• Acid pKa: 12.047524
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1224105
• LogD (pH = 7.4): 2.1224015
• Log P: 2.1224108
• Molar Refractivity: 48.7602 cm^3
• Polarizability: 17.889666 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-146°C; 154-158°C; 156-157 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3CONHC6H3(Br)F

DETAILS

Sigma Aldrich - 367575

Packaging
5, 25 g in glass bottle