2,3-difluoro-6-iodobenzoic acid

• ChemBase ID: 810606
• Molecular Formular: C7H3F2IO2
• Molecular Mass: 283.9987964
• Monoisotopic Mass: 283.91458378
• SMILES: c1(C(=O)O)c(c(ccc1I)F)F
• Canonical SMILES: OC(=O)c1c(I)ccc(c1F)F
• InChI: InChI=1S/C7H3F2IO2/c8-3-1-2-4(10)5(6(3)9)7(11)12/h1-2H,(H,11,12)
• InChIKey: RBZFCUDQWRXOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-6-iodobenzoic acid
• IUPAC Traditional name: 2,3-difluoro-6-iodobenzoic acid
• Synonyms: 2,3-DIFLUORO-6-IODOBENZOIC ACID

Database IDs

• CAS Number: 333780-75-9

CALCULATED PROPERTIES

• Acid pKa: 2.2041206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25116712
• LogD (pH = 7.4): -0.6750307
• Log P: 2.8451772
• Molar Refractivity: 47.1095 cm^3
• Polarizability: 17.840055 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%