4-(4-carbamoylphenoxy)benzoic acid

• ChemBase ID: 270903
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: C(=O)(c1ccc(Oc2ccc(C(=O)O)cc2)cc1)N
• Canonical SMILES: NC(=O)c1ccc(cc1)Oc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H11NO4/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H2,15,16)(H,17,18)
• InChIKey: FIHJPVBFFYAION-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-carbamoylphenoxy)benzoic acid
• IUPAC Traditional name: 4-(4-carbamoylphenoxy)benzoic acid
• Synonyms: 4-(4-carbamoylphenoxy)benzoic acid

Database IDs

• MDL Number: MFCD12631641
• PubChem SID: 164326813
• PubChem CID: 28825295

CALCULATED PROPERTIES

• Acid pKa: 4.2986493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75594723
• LogD (pH = 7.4): -0.9822213
• Log P: 1.9817562
• Molar Refractivity: 68.6334 cm^3
• Polarizability: 25.837622 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 289 - 291°C
• Hydrophobicity(logP): 2.496

Product Information

• Purity: 95%