2-[(3-nitrophenyl)carbamoyl]benzoic acid

• ChemBase ID: 299797
• Molecular Formular: C14H10N2O5
• Molecular Mass: 286.2396
• Monoisotopic Mass: 286.05897143
• SMILES: c1ccc(c(c1)C(=O)Nc1cccc(c1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H10N2O5/c17-13(11-6-1-2-7-12(11)14(18)19)15-9-4-3-5-10(8-9)16(20)21/h1-8H,(H,15,17)(H,18,19)
• InChIKey: YXVQPOZILUGWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-nitrophenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(3-nitrophenyl)carbamoyl]benzoic acid
• Synonyms: 3'-Nitrophthalanilic acid; 2-(3-Nitrophenylcarbamoyl)benzoic acid

Database IDs

• CAS Number: 19336-84-6
• MDL Number: MFCD00031236
• PubChem SID: 180685328
• PubChem CID: 349243

CALCULATED PROPERTIES

• Acid pKa: 2.910283
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.119093634
• LogD (pH = 7.4): -0.8216265
• Log P: 2.6626978
• Molar Refractivity: 76.1724 cm^3
• Polarizability: 27.212688 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%