2-chloro-N-(2-methylpropyl)acetamide

• ChemBase ID: 57277
• Molecular Formular: C6H12ClNO
• Molecular Mass: 149.61858
• Monoisotopic Mass: 149.06074169
• SMILES: C(=O)(NCC(C)C)CCl
• Canonical SMILES: ClCC(=O)NCC(C)C
• InChI: InChI=1S/C6H12ClNO/c1-5(2)4-8-6(9)3-7/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: VMVLMEWLHDHBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methylpropyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-methylpropyl)acetamide
• Synonyms: 2-Chloro-N-isobutylacetamide

Database IDs

• CAS Number: 32461-83-9
• MDL Number: MFCD01338087
• PubChem SID: 162062040
• PubChem CID: 222359

CALCULATED PROPERTIES

• Acid pKa: 13.351992
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9750347
• LogD (pH = 7.4): 0.9750343
• Log P: 0.9750347
• Molar Refractivity: 37.86 cm^3
• Polarizability: 14.850778 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false