2-chloro-N-(pentan-2-yl)propanamide

• ChemBase ID: 253838
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: C(=O)(NC(CCC)C)C(Cl)C
• Canonical SMILES: CCCC(NC(=O)C(Cl)C)C
• InChI: InChI=1S/C8H16ClNO/c1-4-5-6(2)10-8(11)7(3)9/h6-7H,4-5H2,1-3H3,(H,10,11)
• InChIKey: FBRWSGWUMCNOPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09950655
• PubChem SID: 164309748
• PubChem CID: 24710832

CALCULATED PROPERTIES

• Acid pKa: 13.439913
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.03997
• LogD (pH = 7.4): 2.0399694
• Log P: 2.03997
• Molar Refractivity: 46.9021 cm^3
• Polarizability: 18.512938 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%