3-fluoro-4-iodobenzoic acid

• ChemBase ID: 68952
• Molecular Formular: C7H4FIO2
• Molecular Mass: 266.0083332
• Monoisotopic Mass: 265.92400559
• SMILES: C(=O)(c1cc(c(cc1)I)F)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)F)I
• InChI: InChI=1S/C7H4FIO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
• InChIKey: KPMBAMKKTJSICO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-iodobenzoic acid
• IUPAC Traditional name: 3-fluoro-4-iodobenzoic acid
• Synonyms: 3-Fluoro-4-iodobenzoic acid

Database IDs

• CAS Number: 825-98-9
• MDL Number: MFCD07774250
• PubChem SID: 162034682
• PubChem CID: 22366768

CALCULATED PROPERTIES

• Log P: 2.702475
• Molar Refractivity: 46.8931 cm^3
• Polarizability: 17.89314 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 3.7272193
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9299665
• LogD (pH = 7.4): -0.5918264

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 3.283

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%