phenyl 4-formamidobenzoate

• ChemBase ID: 251245
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=O)(Oc1ccccc1)c1ccc(NC=O)cc1
• Canonical SMILES: O=CNc1ccc(cc1)C(=O)Oc1ccccc1
• InChI: InChI=1S/C14H11NO3/c16-10-15-12-8-6-11(7-9-12)14(17)18-13-4-2-1-3-5-13/h1-10H,(H,15,16)
• InChIKey: GCUBEOWELFYUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 4-formamidobenzoate
• IUPAC Traditional name: phenyl 4-formamidobenzoate
• Synonyms: phenyl 4-formamidobenzoate

Database IDs

• MDL Number: MFCD03147266
• PubChem SID: 164307155
• PubChem CID: 23879104

CALCULATED PROPERTIES

• Acid pKa: 14.310046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8236928
• LogD (pH = 7.4): 2.8236928
• Log P: 2.8236928
• Molar Refractivity: 68.2334 cm^3
• Polarizability: 25.51612 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.194

Product Information

• Purity: 95%