3,4-bis(trifluoromethyl)pyridine

• ChemBase ID: 19170
• Molecular Formular: C7H3F6N
• Molecular Mass: 215.0958392
• Monoisotopic Mass: 215.01696842
• SMILES: c1cncc(c1C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cnccc1C(F)(F)F)(F)F
• InChI: InChI=1S/C7H3F6N/c8-6(9,10)4-1-2-14-3-5(4)7(11,12)13/h1-3H
• InChIKey: SVYGFFYEEPFDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(trifluoromethyl)pyridine
• IUPAC Traditional name: 3,4-bis(trifluoromethyl)pyridine
• Synonyms: 3,4-Bis(trifluoromethyl)pyridine; 3,4-Bis(trifluoromethyl)pyridine; 3,4-双(三氟甲基)吡啶

Database IDs

• CAS Number: 20857-46-9
• MDL Number: MFCD08686956
• PubChem SID: 160982477
• PubChem CID: 14937917

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5029004
• LogD (pH = 7.4): 2.5111637
• Log P: 2.5112703
• Molar Refractivity: 35.8485 cm^3
• Polarizability: 12.5014305 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 42-44°C/24mm; 42-44°C/24mm
• Refractive Index: 1.3920

Safety Information

• Storage Warning: IRRITANT, MOISTURE SENSITIVE
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%; 97%