2-fluoro-4-iodobenzoic acid

• ChemBase ID: 68545
• Molecular Formular: C7H4FIO2
• Molecular Mass: 266.0083332
• Monoisotopic Mass: 265.92400559
• SMILES: C(=O)(c1c(cc(cc1)I)F)O
• Canonical SMILES: Ic1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C7H4FIO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: OLQSJAFBRCOGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-iodobenzoic acid
• IUPAC Traditional name: 2-fluoro-4-iodobenzoic acid
• Synonyms: 2-Fluoro-4-iodobenzoic acid; 2-Fluoro-4-iodobenzoic acid 97%

Database IDs

• CAS Number: 124700-40-9
• MDL Number: MFCD03094173
• PubChem SID: 162034276
• PubChem CID: 2774516

CALCULATED PROPERTIES

• Acid pKa: 3.2756443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4965322
• LogD (pH = 7.4): -0.7286712
• Log P: 2.702475
• Molar Refractivity: 46.8931 cm^3
• Polarizability: 17.884392 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218.6°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%