2-chloro-N-(2-methoxyethyl)propanamide

• ChemBase ID: 251704
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: C(=O)(NCCOC)C(Cl)C
• Canonical SMILES: COCCNC(=O)C(Cl)C
• InChI: InChI=1S/C6H12ClNO2/c1-5(7)6(9)8-3-4-10-2/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: JYLJGUJEOFCRAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-methoxyethyl)propanamide
• Synonyms: 2-chloro-N-(2-methoxyethyl)propanamide

Database IDs

• MDL Number: MFCD08444155
• PubChem SID: 164307614
• PubChem CID: 16226969

CALCULATED PROPERTIES

• Acid pKa: 13.013484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.25252026
• LogD (pH = 7.4): 0.25251934
• Log P: 0.2525203
• Molar Refractivity: 39.6532 cm^3
• Polarizability: 15.598344 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 - 30°C
• Hydrophobicity(logP): 0.36

Product Information

• Purity: 95%