N-(4-bromo-3-fluorophenyl)acetamide

• ChemBase ID: 99592
• Molecular Formular: C8H7BrFNO
• Molecular Mass: 232.0496832
• Monoisotopic Mass: 230.96950407
• SMILES: N(c1cc(c(cc1)Br)F)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)F)Br
• InChI: InChI=1S/C8H7BrFNO/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,1H3,(H,11,12)
• InChIKey: GAQUWJRFYLETKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromo-3-fluorophenyl)acetamide
• IUPAC Traditional name: N-(4-bromo-3-fluorophenyl)acetamide
• Synonyms: 4'-Bromo-3'-fluoroacetanilide; N-(4-Bromo-3-fluorophenyl)acetamide; 4'-Bromo-3'-fluoroacetanilide; 4'-溴-3'-氟乙酰苯胺

Database IDs

• CAS Number: 351-30-4
• MDL Number: MFCD00672937
• PubChem SID: 162085855
• PubChem CID: 2773316

CALCULATED PROPERTIES

• Acid pKa: 13.755074
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1224108
• LogD (pH = 7.4): 2.1224105
• Log P: 2.1224108
• Molar Refractivity: 48.7602 cm^3
• Polarizability: 17.895506 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152°C; 149-152°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%