2-iodo-5-(trifluoromethyl)pyridine

• ChemBase ID: 23780
• Molecular Formular: C6H3F3IN
• Molecular Mass: 272.9943996
• Monoisotopic Mass: 272.92623176
• SMILES: c1(cnc(cc1)I)C(F)(F)F
• Canonical SMILES: Ic1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H3F3IN/c7-6(8,9)4-1-2-5(10)11-3-4/h1-3H
• InChIKey: WSEVWIIOEQZEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-iodo-5-(trifluoromethyl)pyridine
• Synonyms: 2-Iodo-5-trifluoromethyl-pyridine; 2-Iodo-5-trifluoromethylpyridine; 2-Iodo-5-(trifluoromethyl)pyridine; 2-Iodo-5-trifluoromethyl-pyridine

Database IDs

• CAS Number: 590371-73-6; 100366-75-4
• MDL Number: MFCD08741351
• PubChem SID: 160987087
• PubChem CID: 22147841

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5949492
• LogD (pH = 7.4): 2.594954
• Log P: 2.594954
• Molar Refractivity: 42.9454 cm^3
• Polarizability: 16.401548 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3F3IN

DETAILS

Sigma Aldrich - ADE000407

Other Notes
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