2-chloro-N-hexylacetamide

• ChemBase ID: 251748
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: C(=O)(NCCCCCC)CCl
• Canonical SMILES: CCCCCCNC(=O)CCl
• InChI: InChI=1S/C8H16ClNO/c1-2-3-4-5-6-10-8(11)7-9/h2-7H2,1H3,(H,10,11)
• InChIKey: GRCXMYHIISDRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-hexylacetamide
• IUPAC Traditional name: 2-chloro-N-hexylacetamide
• Synonyms: 2-chloro-N-hexylacetamide

Database IDs

• MDL Number: MFCD00085727
• PubChem SID: 164307658
• PubChem CID: 138456

CALCULATED PROPERTIES

• Acid pKa: 13.609081
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9437679
• LogD (pH = 7.4): 1.9437677
• Log P: 1.9437679
• Molar Refractivity: 47.1914 cm^3
• Polarizability: 18.511997 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%