3-chloro-N-(5-chloro-2-methoxyphenyl)propanamide

• ChemBase ID: 60526
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: c1(NC(=O)CCCl)cc(ccc1OC)Cl
• Canonical SMILES: ClCCC(=O)Nc1cc(Cl)ccc1OC
• InChI: InChI=1S/C10H11Cl2NO2/c1-15-9-3-2-7(12)6-8(9)13-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,13,14)
• InChIKey: DXHGFUVWTWXSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(5-chloro-2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(5-chloro-2-methoxyphenyl)propanamide
• Synonyms: 3-Chloro-N-(5-chloro-2-methoxyphenyl)propanamide

Database IDs

• CAS Number: 346726-62-3
• MDL Number: MFCD01648150
• PubChem SID: 162026267
• PubChem CID: 1714032

CALCULATED PROPERTIES

• Acid pKa: 12.266161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4316862
• LogD (pH = 7.4): 2.4316804
• Log P: 2.4316862
• Molar Refractivity: 61.6416 cm^3
• Polarizability: 23.33614 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.149

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%