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

• ChemBase ID: 45048
• Molecular Formular: C6H2Cl2F3N
• Molecular Mass: 215.9879896
• Monoisotopic Mass: 214.95163909
• SMILES: c1(C(F)(F)F)c(ncc(c1)Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C6H2Cl2F3N/c7-3-1-4(6(9,10)11)5(8)12-2-3/h1-2H
• InChIKey: CZVBTOGZRGRJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70158-59-7
• MDL Number: MFCD00042244
• PubChem SID: 162049811
• PubChem CID: 11042144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0616884
• LogD (pH = 7.4): 3.0616884
• Log P: 3.0616884
• Molar Refractivity: 40.5457 cm^3
• Polarizability: 14.82081 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 - 82 °C @ 26 mm Hg; 80-82/26mmHg

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >97%; 97%