3-chloro-N-(2-methoxy-5-methylphenyl)propanamide

• ChemBase ID: 60531
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1(NC(=O)CCCl)c(ccc(c1)C)OC
• Canonical SMILES: ClCCC(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C11H14ClNO2/c1-8-3-4-10(15-2)9(7-8)13-11(14)5-6-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: JRNHINTXBDHHIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 349122-20-9
• MDL Number: MFCD02860103
• PubChem SID: 162026272
• PubChem CID: 4166670

CALCULATED PROPERTIES

• Acid pKa: 12.454713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3410628
• LogD (pH = 7.4): 2.3410592
• Log P: 2.3410628
• Molar Refractivity: 61.878 cm^3
• Polarizability: 23.172066 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.737

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%