3-chloro-5-(trifluoromethyl)pyridine

• ChemBase ID: 24248
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: c1(cncc(c1)Cl)C(F)(F)F
• Canonical SMILES: FC(c1cncc(c1)Cl)(F)F
• InChI: InChI=1S/C6H3ClF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H
• InChIKey: OMRCXTBFBBWTDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-chloro-5-(trifluoromethyl)pyridine
• Synonyms: 3-Chloro-5-(trifluoromethyl)pyridine 97%; 3-Chloro-5-(trifluoromethyl)pyridine; 3-Chloro-5-(trifluoromethyl)pyridine; 3-氯-5-(三氟甲基)吡啶

Database IDs

• CAS Number: 85148-26-1
• MDL Number: MFCD00042227
• PubChem SID: 160987555
• PubChem CID: 2736698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2372298
• LogD (pH = 7.4): 2.2374635
• Log P: 2.2374666
• Molar Refractivity: 34.6796 cm^3
• Polarizability: 12.742712 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-27 °C
• Boiling Point: 133-138 °C; 144°C
• Flash Point: 129.2 °F; 54 °C

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H3ClF3N

DETAILS

Sigma Aldrich - 714488

Packaging
1 g in glass bottle