3-fluoro-5-iodobenzoic acid

• ChemBase ID: 100527
• Molecular Formular: C7H4FIO2
• Molecular Mass: 266.0083332
• Monoisotopic Mass: 265.92400559
• SMILES: O=C(c1cc(cc(c1)I)F)O
• Canonical SMILES: Fc1cc(I)cc(c1)C(=O)O
• InChI: InChI=1S/C7H4FIO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChIKey: GYWJTQMNTRDRNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-iodobenzoic acid
• IUPAC Traditional name: 3-fluoro-5-iodobenzoic acid
• Synonyms: 3-Fluoro-5-iodobenzoic acid

Database IDs

• CAS Number: 723294-74-4
• MDL Number: MFCD04116467
• PubChem SID: 162086878
• PubChem CID: 2758987

CALCULATED PROPERTIES

• Acid pKa: 3.6250315
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83127046
• LogD (pH = 7.4): -0.6316647
• Log P: 2.702475
• Molar Refractivity: 46.8931 cm^3
• Polarizability: 17.883448 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant