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

• ChemBase ID: 22594
• Molecular Formular: C6H2F5N
• Molecular Mass: 183.078796
• Monoisotopic Mass: 183.01074017
• SMILES: c1(c(cc(cn1)C(F)(F)F)F)F
• Canonical SMILES: Fc1ncc(cc1F)C(F)(F)F
• InChI: InChI=1S/C6H2F5N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
• InChIKey: XIFCGIKPAAZFFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluoro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2,3-difluoro-5-(trifluoromethyl)pyridine
• Synonyms: 2,3-Difluoro-5-(trifluoromethyl)pyridine; 2,3-Difluoro-5-(trifluoromethyl)pyridine; 2,3-二氟-5-(三氟甲基)吡啶

Database IDs

• CAS Number: 89402-42-6
• EC Number: 000-000-0
• MDL Number: MFCD04972837
• PubChem SID: 160985901
• PubChem CID: 13421547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3127563
• LogD (pH = 7.4): 2.3127563
• Log P: 2.3127563
• Molar Refractivity: 31.3223 cm^3
• Polarizability: 10.693671 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104°C; 104°C
• Flash Point: >100°C(212°F)
• Density: 1.47

Safety Information

• Storage Warning: Harmful; IRRITANT
• 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: 98%