2,3-dichloro-4-iodo-5-(trifluoromethyl)pyridine

• ChemBase ID: 43464
• Molecular Formular: C6HCl2F3IN
• Molecular Mass: 341.8845196
• Monoisotopic Mass: 340.84828706
• SMILES: c1(c(c(c(nc1)Cl)Cl)I)C(F)(F)F
• Canonical SMILES: Clc1ncc(c(c1Cl)I)C(F)(F)F
• InChI: InChI=1S/C6HCl2F3IN/c7-3-4(12)2(6(9,10)11)1-13-5(3)8/h1H
• InChIKey: PMFWWAIDSTWATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-iodo-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,3-dichloro-4-iodo-5-(trifluoromethyl)pyridine
• Synonyms: 2,3-Dichloro-4-iodo-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD12025903
• PubChem SID: 162048227
• PubChem CID: 45588247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9906328
• LogD (pH = 7.4): 3.9906328
• Log P: 3.9906328
• Molar Refractivity: 53.9082 cm^3
• Polarizability: 20.477894 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 157 °C; 156-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%