2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]acetamide

• ChemBase ID: 260672
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: c1(c(ccc(c1)Cl)OC)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1cc(Cl)ccc1OC
• InChI: InChI=1S/C10H11Cl2NO2/c1-15-9-3-2-8(12)4-7(9)6-13-10(14)5-11/h2-4H,5-6H2,1H3,(H,13,14)
• InChIKey: HVTYJZJMRILKRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD16486558
• PubChem SID: 164316582
• PubChem CID: 54592492

CALCULATED PROPERTIES

• Acid pKa: 11.898226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.901578
• LogD (pH = 7.4): 1.9015659
• Log P: 1.9015781
• Molar Refractivity: 59.9964 cm^3
• Polarizability: 23.343746 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%