4-chloro-N-(3-chloro-4-methoxyphenyl)benzamide

• ChemBase ID: 300847
• Molecular Formular: C14H11Cl2NO2
• Molecular Mass: 296.14864
• Monoisotopic Mass: 295.01668396
• SMILES: COc1ccc(cc1Cl)NC(=O)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H11Cl2NO2/c1-19-13-7-6-11(8-12(13)16)17-14(18)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,17,18)
• InChIKey: CEPBXCHTZWFXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-chloro-4-methoxyphenyl)benzamide
• IUPAC Traditional name: 4-chloro-N-(3-chloro-4-methoxyphenyl)benzamide
• Synonyms: 4-Chloro-N-(3-chloro-4-methoxyphenyl)benzamide

Database IDs

• CAS Number: 449166-29-4
• MDL Number: MFCD01608945

CALCULATED PROPERTIES

• Acid pKa: 13.132323
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1155486
• LogD (pH = 7.4): 4.115548
• Log P: 4.1155486
• Molar Refractivity: 77.6643 cm^3
• Polarizability: 29.241333 Å^3
• Polar Surface Area: 38.33 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%