2-chloro-N-(3-ethoxypropyl)acetamide

• ChemBase ID: 31097
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(NCCCOCC)CCl
• Canonical SMILES: CCOCCCNC(=O)CCl
• InChI: InChI=1S/C7H14ClNO2/c1-2-11-5-3-4-9-7(10)6-8/h2-6H2,1H3,(H,9,10)
• InChIKey: FNQRXCWDCNGAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-ethoxypropyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-ethoxypropyl)acetamide
• Synonyms: 2-chloro-N-(3-ethoxypropyl)acetamide; 2-Chloro-N-(3-ethoxy-propyl)-acetamide

Database IDs

• MDL Number: MFCD06654987
• PubChem SID: 160994404
• PubChem CID: 3860306

CALCULATED PROPERTIES

• Acid pKa: 13.296848
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.100523725
• LogD (pH = 7.4): 0.10052325
• Log P: 0.10052373
• Molar Refractivity: 44.7733 cm^3
• Polarizability: 17.418526 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25 - 27°C
• Hydrophobicity(logP): 0.617

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%