4-bromo-3-fluorobenzamide

• ChemBase ID: 236567
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: C(=O)(c1cc(c(cc1)Br)F)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)F)Br
• InChI: InChI=1S/C7H5BrFNO/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H2,10,11)
• InChIKey: VKCJLZDBTNZHSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-fluorobenzamide
• IUPAC Traditional name: 4-bromo-3-fluorobenzamide
• Synonyms: 4-bromo-3-fluorobenzamide; 4-Bromo-3-fluorobenzamide

Database IDs

• CAS Number: 759427-20-8
• MDL Number: MFCD06409121
• PubChem SID: 164292477
• PubChem CID: 21904775

CALCULATED PROPERTIES

• Acid pKa: 13.673572
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7353402
• LogD (pH = 7.4): 1.7353408
• Log P: 1.7353407
• Molar Refractivity: 42.9756 cm^3
• Polarizability: 15.933004 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-155°C; 167 - 169°C
• Hydrophobicity(logP): 1.888

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 96%