2-chloro-N-(3-chloro-4-methoxyphenyl)propanamide

• ChemBase ID: 72089
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)C(Cl)C
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C(Cl)C
• InChI: InChI=1S/C10H11Cl2NO2/c1-6(11)10(14)13-7-3-4-9(15-2)8(12)5-7/h3-6H,1-2H3,(H,13,14)
• InChIKey: DXJCKGBDVUTQAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-4-methoxyphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-4-methoxyphenyl)propanamide
• Synonyms: 2-Chloro-N-(3-chloro-4-methoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD08444168
• PubChem SID: 162037278
• PubChem CID: 16226989

CALCULATED PROPERTIES

• Acid pKa: 13.533842
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7634377
• LogD (pH = 7.4): 2.7634373
• Log P: 2.7634377
• Molar Refractivity: 61.4361 cm^3
• Polarizability: 23.362982 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.059

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%