2,3-difluoro-4-iodobenzoic acid

• ChemBase ID: 810630
• Molecular Formular: C7H3F2IO2
• Molecular Mass: 283.9987964
• Monoisotopic Mass: 283.91458378
• SMILES: c1(C(=O)O)c(c(c(cc1)I)F)F
• Canonical SMILES: OC(=O)c1ccc(c(c1F)F)I
• InChI: InChI=1S/C7H3F2IO2/c8-5-3(7(11)12)1-2-4(10)6(5)9/h1-2H,(H,11,12)
• InChIKey: YHWFOSYYOBKIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-4-iodobenzoic acid
• IUPAC Traditional name: 2,3-difluoro-4-iodobenzoic acid
• Synonyms: 4-IODO-2,3-DIFLUOROBENZOIC ACID

Database IDs

• CAS Number: 501433-05-2

CALCULATED PROPERTIES

• Acid pKa: 2.959025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34540564
• LogD (pH = 7.4): -0.634081
• Log P: 2.8451772
• Molar Refractivity: 47.1095 cm^3
• Polarizability: 17.846245 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%