N-[(4-bromophenyl)methyl]-2-fluorobenzamide

• ChemBase ID: 300502
• Molecular Formular: C14H11BrFNO
• Molecular Mass: 308.1456432
• Monoisotopic Mass: 307.0008042
• SMILES: c1ccc(c(c1)C(=O)NCc1ccc(cc1)Br)F
• Canonical SMILES: Brc1ccc(cc1)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C14H11BrFNO/c15-11-7-5-10(6-8-11)9-17-14(18)12-3-1-2-4-13(12)16/h1-8H,9H2,(H,17,18)
• InChIKey: UKGSVXFAJIEAEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-bromophenyl)methyl]-2-fluorobenzamide
• IUPAC Traditional name: N-[(4-bromophenyl)methyl]-2-fluorobenzamide
• Synonyms: N-(4-Bromobenzyl)-2-fluorobenzamide

Database IDs

• CAS Number: 1306339-92-3
• MDL Number: MFCD13473299

CALCULATED PROPERTIES

• Acid pKa: 13.230352
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6834898
• LogD (pH = 7.4): 3.6834893
• Log P: 3.6834898
• Molar Refractivity: 72.4849 cm^3
• Polarizability: 27.07812 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%