4-bromo-N-(2-chloro-4-iodophenyl)benzamide

• ChemBase ID: 299994
• Molecular Formular: C13H8BrClINO
• Molecular Mass: 436.47019
• Monoisotopic Mass: 434.85225156
• SMILES: c1cc(ccc1C(=O)Nc1ccc(cc1Cl)I)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)Nc1ccc(cc1Cl)I
• InChI: InChI=1S/C13H8BrClINO/c14-9-3-1-8(2-4-9)13(18)17-12-6-5-10(16)7-11(12)15/h1-7H,(H,17,18)
• InChIKey: GZMTWIGXZDSWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(2-chloro-4-iodophenyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(2-chloro-4-iodophenyl)benzamide
• Synonyms: 4-Bromo-N-(2-chloro-4-iodophenyl)benzamide

Database IDs

• CAS Number: 897848-53-2
• MDL Number: MFCD02805501
• PubChem SID: 180685525
• PubChem CID: 47183104

CALCULATED PROPERTIES

• Acid pKa: 12.673956
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3668723
• LogD (pH = 7.4): 5.3668704
• Log P: 5.3668723
• Molar Refractivity: 87.3816 cm^3
• Polarizability: 32.961605 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• 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%