4-iodo-3-(trifluoromethoxy)benzoic acid

• ChemBase ID: 100929
• Molecular Formular: C8H4F3IO3
• Molecular Mass: 332.0152396
• Monoisotopic Mass: 331.91572665
• SMILES: Ic1c(cc(cc1)C(=O)O)OC(F)(F)F
• Canonical SMILES: Ic1ccc(cc1OC(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H4F3IO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,(H,13,14)
• InChIKey: YZYRBLQNCPKVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 4-iodo-3-(trifluoromethoxy)benzoic acid
• Synonyms: 5-Carboxy-2-iodo-alpha,alpha,alpha-trifluoroanisole; 4-Iodo-3-(trifluoromethoxy)benzoic acid

Database IDs

• CAS Number: 886762-67-0
• MDL Number: MFCD07368785
• PubChem SID: 162087029
• PubChem CID: 2783148

CALCULATED PROPERTIES

• Acid pKa: 3.7821362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2714338
• LogD (pH = 7.4): 0.72038954
• Log P: 3.9908848
• Molar Refractivity: 49.747 cm^3
• Polarizability: 20.4615 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Air Sensitive