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

• ChemBase ID: 72075
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(Nc1cc(OC)ccc1)C(Cl)C
• Canonical SMILES: COc1cccc(c1)NC(=O)C(Cl)C
• InChI: InChI=1S/C10H12ClNO2/c1-7(11)10(13)12-8-4-3-5-9(6-8)14-2/h3-7H,1-2H3,(H,12,13)
• InChIKey: JDIWUXIJTVDGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262973
• PubChem SID: 162037277
• PubChem CID: 2785754

CALCULATED PROPERTIES

• Acid pKa: 13.003213
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.159393
• LogD (pH = 7.4): 2.1593919
• Log P: 2.159393
• Molar Refractivity: 56.6313 cm^3
• Polarizability: 21.416319 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.378

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%