3-bromo-4-fluorobenzamide

• ChemBase ID: 99695
• Molecular Formular: C7H5BrFNO
• Molecular Mass: 218.0231032
• Monoisotopic Mass: 216.95385401
• SMILES: NC(=O)c1cc(c(cc1)F)Br
• Canonical SMILES: NC(=O)c1ccc(c(c1)Br)F
• InChI: InChI=1S/C7H5BrFNO/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H2,10,11)
• InChIKey: OGXMZSHJMFQWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 455-85-6
• MDL Number: MFCD03094431
• PubChem SID: 162085952
• PubChem CID: 2773329

CALCULATED PROPERTIES

• Acid pKa: 13.99344
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7353401
• LogD (pH = 7.4): 1.7353407
• Log P: 1.7353407
• Molar Refractivity: 42.9756 cm^3
• Polarizability: 15.9325695 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-127°C

Safety Information

• Storage Warning: Irritant
• 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: 96%