2-chloro-N-[4-(morpholin-4-yl)phenyl]acetamide

• ChemBase ID: 11520
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: N1(c2ccc(NC(=O)CCl)cc2)CCOCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C12H15ClN2O2/c13-9-12(16)14-10-1-3-11(4-2-10)15-5-7-17-8-6-15/h1-4H,5-9H2,(H,14,16)
• InChIKey: WNCPYARGOVXDAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(morpholin-4-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(morpholin-4-yl)phenyl]acetamide
• Synonyms: 2-Chloro-N-(4-morpholinophenyl)acetamide; 2-chloro-N-(4-morpholin-4-ylphenyl)acetamide

Database IDs

• CAS Number: 170655-46-6
• MDL Number: MFCD00172685
• PubChem SID: 160974827
• PubChem CID: 846411

CALCULATED PROPERTIES

• Acid pKa: 14.809024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6378285
• LogD (pH = 7.4): 1.6378433
• Log P: 1.6378434
• Molar Refractivity: 69.1773 cm^3
• Polarizability: 25.534628 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C
• Partition Coefficient: 1.106

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%