2-chloro-3-iodo-4-(trifluoromethyl)pyridine

• ChemBase ID: 45041
• Molecular Formular: C6H2ClF3IN
• Molecular Mass: 307.4394596
• Monoisotopic Mass: 306.88725941
• SMILES: c1(C(F)(F)F)c(c(ncc1)Cl)I
• Canonical SMILES: Clc1nccc(c1I)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3IN/c7-5-4(11)3(1-2-12-5)6(8,9)10/h1-2H
• InChIKey: UMJFHWJPAKXBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-iodo-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-chloro-3-iodo-4-(trifluoromethyl)pyridine
• Synonyms: 2-Chloro-3-iodo-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1186405-09-3
• MDL Number: MFCD12827836
• PubChem SID: 162049804
• PubChem CID: 45588364

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3865879
• LogD (pH = 7.4): 3.386588
• Log P: 3.386588
• Molar Refractivity: 49.1034 cm^3
• Polarizability: 18.423311 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 56 °C; 55-56°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%