N-(3,4-dichlorophenyl)-4-(hydroxymethyl)benzamide

• ChemBase ID: 300574
• Molecular Formular: C14H11Cl2NO2
• Molecular Mass: 296.14864
• Monoisotopic Mass: 295.01668396
• SMILES: c1cc(ccc1CO)C(=O)Nc1ccc(c(c1)Cl)Cl
• Canonical SMILES: OCc1ccc(cc1)C(=O)Nc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H11Cl2NO2/c15-12-6-5-11(7-13(12)16)17-14(19)10-3-1-9(8-18)2-4-10/h1-7,18H,8H2,(H,17,19)
• InChIKey: APFABAJCTUWZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dichlorophenyl)-4-(hydroxymethyl)benzamide
• IUPAC Traditional name: N-(3,4-dichlorophenyl)-4-(hydroxymethyl)benzamide
• Synonyms: N-(3,4-Dichlorophenyl)-4-methoxybenzamide

Database IDs

• CAS Number: 102587-44-0
• MDL Number: MFCD00028334

CALCULATED PROPERTIES

• Acid pKa: 13.332596
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.50587
• LogD (pH = 7.4): 3.5058696
• Log P: 3.50587
• Molar Refractivity: 78.017 cm^3
• Polarizability: 29.1862 Å^3
• Polar Surface Area: 49.33 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%