4-fluoro-2-iodo-5-nitrobenzoic acid

• ChemBase ID: 263974
• Molecular Formular: C7H3FINO4
• Molecular Mass: 311.0058932
• Monoisotopic Mass: 310.9090838
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)I)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(cc1F)I
• InChI: InChI=1S/C7H3FINO4/c8-4-2-5(9)3(7(11)12)1-6(4)10(13)14/h1-2H,(H,11,12)
• InChIKey: UXSGDXKNZKMKKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-iodo-5-nitrobenzoic acid
• IUPAC Traditional name: 4-fluoro-2-iodo-5-nitrobenzoic acid
• Synonyms: 4-fluoro-2-iodo-5-nitrobenzoic acid

Database IDs

• MDL Number: MFCD12173022
• PubChem SID: 164319884
• PubChem CID: 43449064

CALCULATED PROPERTIES

• Acid pKa: 3.0960317
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.26815063
• LogD (pH = 7.4): -0.81955963
• Log P: 2.6424594
• Molar Refractivity: 54.2178 cm^3
• Polarizability: 20.074232 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.14

Product Information

• Purity: 95%