2-chloro-N-(1-methoxypropan-2-yl)acetamide

• ChemBase ID: 17366
• Molecular Formular: C6H12ClNO2
• Molecular Mass: 165.61798
• Monoisotopic Mass: 165.05565631
• SMILES: N(C(COC)C)C(=O)CCl
• Canonical SMILES: CC(NC(=O)CCl)COC
• InChI: InChI=1S/C6H12ClNO2/c1-5(4-10-2)8-6(9)3-7/h5H,3-4H2,1-2H3,(H,8,9)
• InChIKey: KVDXSPZBMCWJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-methoxypropan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1-methoxypropan-2-yl)acetamide
• Synonyms: 2-Chloro-N-(2-methoxy-1-methyl-ethyl)-acetamide

Database IDs

• MDL Number: MFCD03656357
• PubChem SID: 160980673
• PubChem CID: 3161246

CALCULATED PROPERTIES

• Acid pKa: 12.96204
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10033105
• LogD (pH = 7.4): 0.10033001
• Log P: 0.10033106
• Molar Refractivity: 39.5781 cm^3
• Polarizability: 15.597443 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false