4-fluoro-3-iodobenzoic acid

• ChemBase ID: 68771
• Molecular Formular: C7H4FIO2
• Molecular Mass: 266.0083332
• Monoisotopic Mass: 265.92400559
• SMILES: C(=O)(c1cc(c(cc1)F)I)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)I)F
• InChI: InChI=1S/C7H4FIO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
• InChIKey: IKSOHJRYPQRTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 403-18-9
• MDL Number: MFCD03788556
• PubChem SID: 162034501
• PubChem CID: 10361

CALCULATED PROPERTIES

• Acid pKa: 4.096335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.285234
• LogD (pH = 7.4): -0.3987643
• Log P: 2.702475
• Molar Refractivity: 46.8931 cm^3
• Polarizability: 17.892706 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 176.6-177°C
• Hydrophobicity(logP): 3.25

Safety Information

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

Product Information

• Purity: 95%; 95+%