2-fluoro-5-(trifluoromethyl)pyridine

• ChemBase ID: 16313
• Molecular Formular: C6H3F4N
• Molecular Mass: 165.0883328
• Monoisotopic Mass: 165.02016198
• SMILES: c1(ccc(cn1)C(F)(F)F)F
• Canonical SMILES: Fc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H3F4N/c7-5-2-1-4(3-11-5)6(8,9)10/h1-3H
• InChIKey: UUODQIKUTGWMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-fluoro-5-(trifluoromethyl)pyridine
• Synonyms: 2-Fluoro-5-(trifluoromethyl)pyridine; 2-Fluoro-5-(trifluoromethyl)pyridine; 2-氟-5-三氟甲基吡啶

Database IDs

• CAS Number: 69045-82-5
• EC Number: 400-290-2
• MDL Number: MFCD07437945
• PubChem SID: 160979620
• PubChem CID: 5463754

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1700544
• LogD (pH = 7.4): 2.1700544
• Log P: 2.1700544
• Molar Refractivity: 31.1059 cm^3
• Polarizability: 10.6795 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118-122°C
• Flash Point: 32 °C; 35°C; 89.6 °F
• Density: 1.368 g/mL at 25 °C; 1.37
• Refractive Index: n20/D 1.401

Safety Information

• Storage Warning: Flammable/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-43-52/53
• Safety Statements: 24-37-61
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H317-H412
• GHS Precautionary statements: P273-P280
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H3F4N

DETAILS

Sigma Aldrich - 716316

Packaging
1 g in glass bottle