3-iodo-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 269731
• Molecular Formular: C8H4F3IO2
• Molecular Mass: 316.0158396
• Monoisotopic Mass: 315.92081203
• SMILES: C(c1cc(C(=O)O)cc(c1)I)(F)(F)F
• Canonical SMILES: Ic1cc(cc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3H,(H,13,14)
• InChIKey: WKBZOFRUGGDTEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 3-iodo-5-(trifluoromethyl)benzoic acid
• Synonyms: 3-iodo-5-(trifluoromethyl)benzoic acid

Database IDs

• MDL Number: MFCD08448293
• PubChem SID: 164325641
• PubChem CID: 15648617

CALCULATED PROPERTIES

• Acid pKa: 3.808904
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7440255
• LogD (pH = 7.4): 0.17935076
• Log P: 3.4376216
• Molar Refractivity: 52.6504 cm^3
• Polarizability: 19.630692 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 4.097

Product Information

• Purity: 95%