2-(3-fluoro-4-iodophenyl)acetic acid

• ChemBase ID: 291686
• Molecular Formular: C8H6FIO2
• Molecular Mass: 280.0349132
• Monoisotopic Mass: 279.93965565
• SMILES: O=C(O)Cc1ccc(I)c(F)c1
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)F)I
• InChI: InChI=1S/C8H6FIO2/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H,11,12)
• InChIKey: CMRUORQQYMIYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-iodophenyl)acetic acid
• IUPAC Traditional name: (3-fluoro-4-iodophenyl)acetic acid
• Synonyms: 2-(3-Fluoro-4-iodophenyl)acetic acid

Database IDs

• CAS Number: 1261874-58-1
• MDL Number: MFCD18396995
• PubChem SID: 180677217
• PubChem CID: 70700243

CALCULATED PROPERTIES

• Acid pKa: 2.9229007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15033795
• LogD (pH = 7.4): -0.80041844
• Log P: 2.6826406
• Molar Refractivity: 50.9445 cm^3
• Polarizability: 19.686033 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%