4-bromo-2-fluorobenzamide

• ChemBase ID: 99696
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: Fc1c(ccc(c1)Br)C(=O)N
• Canonical SMILES: Brc1ccc(c(c1)F)C(=O)N
• InChI: InChI=1S/C7H5BrFNO/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)
• InChIKey: MJDRFCPNHLHNON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluorobenzamide
• IUPAC Traditional name: 4-bromo-2-fluorobenzamide
• Synonyms: 4-Bromo-2-fluorobenzamide; 4-Bromo-2-fluorobenzamide; 4-溴-2-氟苯甲酰胺

Database IDs

• CAS Number: 292621-45-5
• MDL Number: MFCD03094432
• PubChem SID: 162085953
• PubChem CID: 2773331

CALCULATED PROPERTIES

• Acid pKa: 12.61232
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7353406
• LogD (pH = 7.4): 1.7353431
• Log P: 1.7353407
• Molar Refractivity: 42.9756 cm^3
• Polarizability: 15.92805 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°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: 96%