2,6-difluoro-3-iodobenzoic acid

• ChemBase ID: 294156
• Molecular Formular: C7H3F2IO2
• Molecular Mass: 283.9987964
• Monoisotopic Mass: 283.91458378
• SMILES: O=C(O)c1c(F)ccc(I)c1F
• Canonical SMILES: OC(=O)c1c(F)ccc(c1F)I
• InChI: InChI=1S/C7H3F2IO2/c8-3-1-2-4(10)6(9)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: LBYMGWJMJSYYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-difluoro-3-iodobenzoic acid
• IUPAC Traditional name: 2,6-difluoro-3-iodobenzoic acid
• Synonyms: 2,6-Difluoro-3-iodobenzoic acid

Database IDs

• CAS Number: 229178-74-9
• PubChem SID: 180679687
• PubChem CID: 50997881

CALCULATED PROPERTIES

• Acid pKa: 2.3848217
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12881505
• LogD (pH = 7.4): -0.67032874
• Log P: 2.8451772
• Molar Refractivity: 47.1095 cm^3
• Polarizability: 17.84907 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%