4-iodo-3-(trifluoromethyl)benzoic acid

• ChemBase ID: 100627
• Molecular Formular: C8H4F3IO2
• Molecular Mass: 316.0158396
• Monoisotopic Mass: 315.92081203
• SMILES: FC(c1c(ccc(c1)C(=O)O)I)(F)F
• Canonical SMILES: OC(=O)c1ccc(c(c1)C(F)(F)F)I
• InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)5-3-4(7(13)14)1-2-6(5)12/h1-3H,(H,13,14)
• InChIKey: TZAMLJCNESLFDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 4-iodo-3-(trifluoromethyl)benzoic acid
• Synonyms: 4-Iodo-3-(trifluoromethyl)benzoic acid

Database IDs

• MDL Number: MFCD09258947
• PubChem SID: 162086982
• PubChem CID: 26986322

CALCULATED PROPERTIES

• Acid pKa: 3.9103022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8418549
• LogD (pH = 7.4): 0.22938347
• Log P: 3.4376216
• Molar Refractivity: 52.6504 cm^3
• Polarizability: 19.63252 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194.2-194.8°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold