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

• ChemBase ID: 251762
• Molecular Formular: C10H20ClNO
• Molecular Mass: 205.7249
• Monoisotopic Mass: 205.12334195
• SMILES: C(=O)(NC(CCCCCC)C)CCl
• Canonical SMILES: CCCCCCC(NC(=O)CCl)C
• InChI: InChI=1S/C10H20ClNO/c1-3-4-5-6-7-9(2)12-10(13)8-11/h9H,3-8H2,1-2H3,(H,12,13)
• InChIKey: QEPZCHRQMLMYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(octan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(octan-2-yl)acetamide
• Synonyms: 2-chloro-N-(1-methylheptyl)acetamide

Database IDs

• CAS Number: 23602-04-2
• MDL Number: MFCD07692308
• PubChem SID: 164307672
• PubChem CID: 577429

CALCULATED PROPERTIES

• Acid pKa: 13.671742
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8049116
• LogD (pH = 7.4): 2.8049114
• Log P: 2.8049116
• Molar Refractivity: 56.2112 cm^3
• Polarizability: 22.182608 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.018

Product Information

• Purity: 95%