2-fluoro-3-iodobenzoic acid

• ChemBase ID: 68783
• Molecular Formular: C7H4FIO2
• Molecular Mass: 266.0083332
• Monoisotopic Mass: 265.92400559
• SMILES: C(=O)(c1c(c(ccc1)I)F)O
• Canonical SMILES: OC(=O)c1cccc(c1F)I
• InChI: InChI=1S/C7H4FIO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,(H,10,11)
• InChIKey: FVLHWICBHZCKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 447464-03-1
• MDL Number: MFCD07774248
• PubChem SID: 162034513
• PubChem CID: 11054589

CALCULATED PROPERTIES

• Acid pKa: 3.17507
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40179917
• LogD (pH = 7.4): -0.7472505
• Log P: 2.702475
• Molar Refractivity: 46.8931 cm^3
• Polarizability: 17.894506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%