2-(4-chlorophenoxy)-2-methylpropanamide

• ChemBase ID: 84025
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: O(c1ccc(cc1)Cl)C(C(=O)N)(C)C
• Canonical SMILES: NC(=O)C(Oc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C10H12ClNO2/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H2,12,13)
• InChIKey: NWXPFHLRADFKRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-2-methylpropanamide
• IUPAC Traditional name: 2-(4-chlorophenoxy)-2-methylpropanamide
• Synonyms: 2-(4-chlorophenoxy)-2-methylpropanamide

Database IDs

• CAS Number: 5658-61-7
• MDL Number: MFCD00093189
• PubChem SID: 162071141
• PubChem CID: 165334

CALCULATED PROPERTIES

• Acid pKa: 14.559274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.09219
• LogD (pH = 7.4): 2.09219
• Log P: 2.09219
• Molar Refractivity: 54.44 cm^3
• Polarizability: 21.463863 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%