2-iodo-3-(trifluoromethyl)benzoic acid

• ChemBase ID: 98296
• Molecular Formular: C8H4F3IO2
• Molecular Mass: 316.0158396
• Monoisotopic Mass: 315.92081203
• SMILES: O=C(c1c(c(ccc1)C(F)(F)F)I)O
• Canonical SMILES: OC(=O)c1cccc(c1I)C(F)(F)F
• InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H,(H,13,14)
• InChIKey: DNGSEJLGVHIEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-3-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-iodo-3-(trifluoromethyl)benzoic acid
• Synonyms: 3-Carboxy-2-iodobenzotrifluoride; 3-Carboxy-2-iodo-alpha,alpha,alpha-trifluorotoluene; 2-Iodo-3-(trifluoromethyl)benzoic acid

Database IDs

• CAS Number: 766473-89-6
• MDL Number: MFCD08059374
• PubChem SID: 162084742
• PubChem CID: 14612544

CALCULATED PROPERTIES

• Acid pKa: 3.160417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1232356
• LogD (pH = 7.4): -0.014527502
• Log P: 3.4376216
• Molar Refractivity: 52.6504 cm^3
• Polarizability: 19.636183 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold