3-fluoro-2-iodobenzoic acid

• ChemBase ID: 68759
• Molecular Formular: C7H4FIO2
• Molecular Mass: 266.0083332
• Monoisotopic Mass: 265.92400559
• SMILES: C(=O)(c1c(c(ccc1)F)I)O
• Canonical SMILES: OC(=O)c1cccc(c1I)F
• InChI: InChI=1S/C7H4FIO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
• InChIKey: CXPLPVNWMLRKTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-iodobenzoic acid
• IUPAC Traditional name: 3-fluoro-2-iodobenzoic acid
• Synonyms: 2-Iodo-3-fluorobenzoic acid; 3-Fluoro-2-iodobenzoic acid

Database IDs

• CAS Number: 387-48-4
• MDL Number: MFCD07774249
• PubChem SID: 162034489
• PubChem CID: 22320308

CALCULATED PROPERTIES

• Acid pKa: 2.9726944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21507831
• LogD (pH = 7.4): -0.7752695
• Log P: 2.702475
• Molar Refractivity: 46.8931 cm^3
• Polarizability: 17.896988 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.573

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%