2-iodo-4-nitrobenzoic acid

• ChemBase ID: 267632
• Molecular Formular: C7H4INO4
• Molecular Mass: 293.01543
• Monoisotopic Mass: 292.91850561
• SMILES: [N+](=O)(c1cc(c(C(=O)O)cc1)I)[O-]
• Canonical SMILES: OC(=O)c1ccc(cc1I)[N+](=O)[O-]
• InChI: InChI=1S/C7H4INO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: SQICTGFCQITYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-nitrobenzoic acid
• IUPAC Traditional name: 2-iodo-4-nitrobenzoic acid
• Synonyms: 2-iodo-4-nitrobenzoic acid

Database IDs

• MDL Number: MFCD00956495
• PubChem SID: 164323542
• PubChem CID: 458964

CALCULATED PROPERTIES

• Acid pKa: 2.6840088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24009977
• LogD (pH = 7.4): -1.0023346
• Log P: 2.4997573
• Molar Refractivity: 54.0014 cm^3
• Polarizability: 20.128828 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.285

Product Information

• Purity: 95%