N-(2-bromo-4-fluorophenyl)-3-methylbenzamide

• ChemBase ID: 300956
• Molecular Formular: C14H11BrFNO
• Molecular Mass: 308.1456432
• Monoisotopic Mass: 307.0008042
• SMILES: Cc1cccc(c1)C(=O)Nc1ccc(cc1Br)F
• Canonical SMILES: Fc1ccc(c(c1)Br)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H11BrFNO/c1-9-3-2-4-10(7-9)14(18)17-13-6-5-11(16)8-12(13)15/h2-8H,1H3,(H,17,18)
• InChIKey: KIAODVAWKRUCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-fluorophenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(2-bromo-4-fluorophenyl)-3-methylbenzamide
• Synonyms: N-(2-Bromo-4-fluorophenyl)-3-methylbenzamide

Database IDs

• CAS Number: 1038736-07-0
• MDL Number: MFCD11189075

CALCULATED PROPERTIES

• Acid pKa: 13.193789
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4900064
• LogD (pH = 7.4): 4.490006
• Log P: 4.4900064
• Molar Refractivity: 74.4719 cm^3
• Polarizability: 27.180449 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• 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%