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

• ChemBase ID: 300340
• Molecular Formular: C14H11ClINO2
• Molecular Mass: 387.60011
• Monoisotopic Mass: 386.95230428
• SMILES: c1cc(ccc1CO)C(=O)Nc1ccc(cc1Cl)I
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1ccc(cc1Cl)I
• InChI: InChI=1S/C14H11ClINO2/c15-12-7-11(16)5-6-13(12)17-14(19)10-3-1-9(8-18)2-4-10/h1-7,18H,8H2,(H,17,19)
• InChIKey: PWKWRDQUONEQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-4-iodophenyl)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-(2-chloro-4-iodophenyl)-4-(hydroxymethyl)benzamide
• Synonyms: N-(2-Chloro-4-iodophenyl)-4-methoxybenzamide

Database IDs

• CAS Number: 424807-10-3
• MDL Number: MFCD02215818

CALCULATED PROPERTIES

• Acid pKa: 12.922094
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.83077
• LogD (pH = 7.4): 3.8307688
• Log P: 3.83077
• Molar Refractivity: 86.5747 cm^3
• Polarizability: 32.445736 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%