4-(2-oxopropoxy)benzamide

• ChemBase ID: 291631
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: O=C(N)c1ccc(OCC(=O)C)cc1
• Canonical SMILES: CC(=O)COc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C10H11NO3/c1-7(12)6-14-9-4-2-8(3-5-9)10(11)13/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: FYRCXAWNQIDLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopropoxy)benzamide
• IUPAC Traditional name: 4-(2-oxopropoxy)benzamide
• Synonyms: 4-(2-Oxopropoxy)benzamide

Database IDs

• CAS Number: 36616-19-0
• MDL Number: MFCD16151292
• PubChem SID: 180677162
• PubChem CID: 12812671

CALCULATED PROPERTIES

• Acid pKa: 14.602947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47382283
• LogD (pH = 7.4): 0.4738237
• Log P: 0.47382367
• Molar Refractivity: 51.2353 cm^3
• Polarizability: 19.461546 Å^3
• Polar Surface Area: 69.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%