2-[(4-iodophenyl)carbamoyl]benzoic acid

• ChemBase ID: 299712
• Molecular Formular: C14H10INO3
• Molecular Mass: 367.13857
• Monoisotopic Mass: 366.97054119
• SMILES: c1ccc(c(c1)C(=O)Nc1ccc(cc1)I)C(=O)O
• Canonical SMILES: Ic1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10INO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: ICPHPDRHMVDFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-iodophenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(4-iodophenyl)carbamoyl]benzoic acid
• Synonyms: 4'-Iodophthalanilic acid; 2-(4-Iodophenylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 60040-91-7
• MDL Number: MFCD00029958
• PubChem SID: 180685243
• PubChem CID: 554984

CALCULATED PROPERTIES

• Acid pKa: 2.9102993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1080686
• LogD (pH = 7.4): 0.16733839
• Log P: 3.651658
• Molar Refractivity: 82.2102 cm^3
• Polarizability: 30.44918 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%