4-(propan-2-yloxy)benzamide

• ChemBase ID: 263037
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(c1ccc(OC(C)C)cc1)N
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C10H13NO2/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H2,11,12)
• InChIKey: CFBLSYXKTPNMCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)benzamide
• IUPAC Traditional name: 4-isopropoxybenzamide
• Synonyms: 4-(propan-2-yloxy)benzamide

Database IDs

• MDL Number: MFCD07139882
• PubChem SID: 164318947
• PubChem CID: 4952422

CALCULATED PROPERTIES

• Acid pKa: 14.613602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4395977
• LogD (pH = 7.4): 1.4395978
• Log P: 1.4395978
• Molar Refractivity: 50.767 cm^3
• Polarizability: 19.359493 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 1.674

Product Information

• Purity: 95%