2-iodo-5-nitrobenzoic acid

• ChemBase ID: 257512
• Molecular Formular: C7H4INO4
• Molecular Mass: 293.01543
• Monoisotopic Mass: 292.91850561
• SMILES: [N+](=O)(c1cc(C(=O)O)c(cc1)I)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)O)I
• InChI: InChI=1S/C7H4INO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: JSSFIFUXHORXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-nitrobenzoic acid
• IUPAC Traditional name: 2-iodo-5-nitrobenzoic acid
• Synonyms: 2-iodo-5-nitrobenzoic acid

Database IDs

• CAS Number: 19230-50-3
• MDL Number: MFCD00234256
• PubChem SID: 164313422
• PubChem CID: 3848745

CALCULATED PROPERTIES

• Acid pKa: 2.694983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2309025
• LogD (pH = 7.4): -1.0016562
• Log P: 2.4997573
• Molar Refractivity: 52.9972 cm^3
• Polarizability: 20.128092 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 2.26

Product Information

• Purity: 95%; 95+%