2-chloro-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase ID: 117786
• Molecular Formular: C8H16ClNO2
• Molecular Mass: 193.67114
• Monoisotopic Mass: 193.08695644
• SMILES: C(=O)(NCCCOC(C)C)CCl
• Canonical SMILES: ClCC(=O)NCCCOC(C)C
• InChI: InChI=1S/C8H16ClNO2/c1-7(2)12-5-3-4-10-8(11)6-9/h7H,3-6H2,1-2H3,(H,10,11)
• InChIKey: HFJJNACFLCCTFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC Traditional name: 2-chloro-N-(3-isopropoxypropyl)acetamide
• Synonyms: 2-chloro-N-(3-isopropoxypropyl)acetamide

Database IDs

• CAS Number: 10263-67-9
• MDL Number: MFCD09040368
• PubChem SID: 162089847
• PubChem CID: 222366

CALCULATED PROPERTIES

• Acid pKa: 13.413806
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5170987
• LogD (pH = 7.4): 0.51709837
• Log P: 0.5170988
• Molar Refractivity: 49.1921 cm^3
• Polarizability: 19.243603 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.134
• Hydrophobicity(logP): 0.926

Product Information

• Purity: 95%; 95+%