4-(hydroxymethyl)-N-(3-iodophenyl)benzamide

• ChemBase ID: 301112
• Molecular Formular: C14H12INO2
• Molecular Mass: 353.15505
• Monoisotopic Mass: 352.99127663
• SMILES: c1cc(cc(c1)I)NC(=O)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1cccc(c1)I
• InChI: InChI=1S/C14H12INO2/c15-12-2-1-3-13(8-12)16-14(18)11-6-4-10(9-17)5-7-11/h1-8,17H,9H2,(H,16,18)
• InChIKey: UCQSJEOLELIFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-N-(3-iodophenyl)benzamide
• IUPAC Traditional name: 4-(hydroxymethyl)-N-(3-iodophenyl)benzamide
• Synonyms: N-(3-Iodophenyl)-4-methoxybenzamide

Database IDs

• CAS Number: 443895-16-7
• MDL Number: MFCD04681248

CALCULATED PROPERTIES

• Acid pKa: 13.680192
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2267253
• LogD (pH = 7.4): 3.226725
• Log P: 3.2267253
• Molar Refractivity: 81.7699 cm^3
• Polarizability: 30.474491 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

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%