2-chloro-N-(heptan-2-yl)acetamide

• ChemBase ID: 251755
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: C(=O)(NC(CCCCC)C)CCl
• Canonical SMILES: CCCCCC(NC(=O)CCl)C
• InChI: InChI=1S/C9H18ClNO/c1-3-4-5-6-8(2)11-9(12)7-10/h8H,3-7H2,1-2H3,(H,11,12)
• InChIKey: OVPAMQUUIXGWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(heptan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(heptan-2-yl)acetamide
• Synonyms: 2-chloro-N-(1-methylhexyl)acetamide

Database IDs

• MDL Number: MFCD00085729
• PubChem SID: 164307665
• PubChem CID: 244074

CALCULATED PROPERTIES

• Acid pKa: 13.592196
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.360343
• LogD (pH = 7.4): 2.3603427
• Log P: 2.360343
• Molar Refractivity: 51.6102 cm^3
• Polarizability: 20.3464 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.489

Product Information

• Purity: 95%