2-iodo-5-(trifluoromethyl)benzoic acid

• ChemBase ID: 68910
• Molecular Formular: C8H4F3IO2
• Molecular Mass: 316.0158396
• Monoisotopic Mass: 315.92081203
• SMILES: C(=O)(c1c(ccc(c1)C(F)(F)F)I)O
• Canonical SMILES: OC(=O)c1cc(ccc1I)C(F)(F)F
• InChI: InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-6(12)5(3-4)7(13)14/h1-3H,(H,13,14)
• InChIKey: NRBYTEOMUOSDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2-iodo-5-(trifluoromethyl)benzoic acid
• Synonyms: 2-Iodo-5-(trifluoromethyl)benzoic acid; 3-Carboxy-4-iodobenzotrifluoride

Database IDs

• CAS Number: 702641-04-1
• MDL Number: MFCD11849931
• PubChem SID: 162034640
• PubChem CID: 18451533

CALCULATED PROPERTIES

• Acid pKa: 3.1647017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1272418
• LogD (pH = 7.4): -0.013825891
• Log P: 3.4376216
• Molar Refractivity: 52.6504 cm^3
• Polarizability: 19.634094 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; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%