2-[(2E)-3-(4-nitrophenyl)prop-2-enoyl]benzoic acid

• ChemBase ID: 42675
• Molecular Formular: C16H11NO5
• Molecular Mass: 297.26224
• Monoisotopic Mass: 297.06372246
• SMILES: c1cccc(c1C(=O)O)C(=O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccccc1C(=O)O)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C16H11NO5/c18-15(13-3-1-2-4-14(13)16(19)20)10-7-11-5-8-12(9-6-11)17(21)22/h1-10H,(H,19,20)/b10-7+
• InChIKey: HRHHWWTURTUTLC-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(4-nitrophenyl)prop-2-enoyl]benzoic acid
• IUPAC Traditional name: 2-[(2E)-3-(4-nitrophenyl)prop-2-enoyl]benzoic acid
• Synonyms: 2-[3-(4-Nitrophenyl)acryloyl]-benzenecarboxylic acid; 2-[3-(4-nitrophenyl)acryloyl]benzenecarboxylic acid

Database IDs

• CAS Number: 6261-66-1
• MDL Number: MFCD03617865
• PubChem SID: 162047438
• PubChem CID: 5706859

CALCULATED PROPERTIES

• Acid pKa: 4.080136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.055179
• LogD (pH = 7.4): 0.37657282
• Log P: 3.4878924
• Molar Refractivity: 81.4579 cm^3
• Polarizability: 29.550184 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%