3-iodo-5-nitrobenzoic acid

• ChemBase ID: 54724
• Molecular Formular: C7H4INO4
• Molecular Mass: 293.01543
• Monoisotopic Mass: 292.91850561
• SMILES: [N+](=O)(c1cc(C(=O)O)cc(c1)I)[O-]
• Canonical SMILES: Ic1cc(cc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4INO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
• InChIKey: GFGURBBHVJTXDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-nitrobenzoic acid
• IUPAC Traditional name: 3-iodo-5-nitrobenzoic acid
• Synonyms: 3-Carboxy-5-iodonitrobenzene; 3-Iodo-5-nitrobenzoic acid 95+%; 3-Iodo-5-nitrobenzoic acid

Database IDs

• CAS Number: 6313-17-3
• MDL Number: MFCD00068827
• PubChem SID: 162059487
• PubChem CID: 80580

CALCULATED PROPERTIES

• Acid pKa: 3.5592287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5650916
• LogD (pH = 7.4): -0.85707927
• Log P: 2.4997573
• Molar Refractivity: 54.0014 cm^3
• Polarizability: 20.12487 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 166 °C; 165-166°C; 167 - 169°C
• Hydrophobicity(logP): 2.995

Safety Information

• Storage Warning: Harmful/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%