2-chloro-N-{[3-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 260683
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: C(=O)(NCc1cc(OC(C)C)ccc1)CCl
• Canonical SMILES: ClCC(=O)NCc1cccc(c1)OC(C)C
• InChI: InChI=1S/C12H16ClNO2/c1-9(2)16-11-5-3-4-10(6-11)8-14-12(15)7-13/h3-6,9H,7-8H2,1-2H3,(H,14,15)
• InChIKey: GHQHKONULBLEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[3-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-[(3-isopropoxyphenyl)methyl]acetamide
• Synonyms: 2-chloro-N-{[3-(propan-2-yloxy)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD18483140
• PubChem SID: 164316593
• PubChem CID: 52908116

CALCULATED PROPERTIES

• Acid pKa: 13.025843
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0709164
• LogD (pH = 7.4): 2.0709155
• Log P: 2.0709164
• Molar Refractivity: 64.359 cm^3
• Polarizability: 25.09132 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 2.32

Product Information

• Purity: 95%