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

• ChemBase ID: 37663
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C(=O)(NC(CC)(C)C)CCl
• Canonical SMILES: ClCC(=O)NC(CC)(C)C
• InChI: InChI=1S/C7H14ClNO/c1-4-7(2,3)9-6(10)5-8/h4-5H2,1-3H3,(H,9,10)
• InChIKey: PYKFVBXCTGQAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methylbutan-2-yl)acetamide
• Synonyms: 2-Chloro-N-(1,1-dimethylpropyl)acetamide

Database IDs

• CAS Number: 39096-81-6
• MDL Number: MFCD08444176
• PubChem SID: 161000970
• PubChem CID: 16227012

CALCULATED PROPERTIES

• Acid pKa: 13.28753
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3072135
• LogD (pH = 7.4): 1.3072131
• Log P: 1.3072135
• Molar Refractivity: 42.4454 cm^3
• Polarizability: 16.679893 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.301

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%