5-chloro-2-(trifluoromethyl)pyridine

• ChemBase ID: 22442
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: c1(ccc(cn1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C6H3ClF3N/c7-4-1-2-5(11-3-4)6(8,9)10/h1-3H
• InChIKey: JRUFUZIAZUPVQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 5-chloro-2-(trifluoromethyl)pyridine
• Synonyms: 5-Chloro-2-(trifluoromethyl)pyridine; 5-Chloro-alpha,alpha,alpha-trifluoro-2-picoline; 5-Chloro-2-(trifluoromethyl)pyridine; 5-chloro-2-trifluoromethylpyridine; 5-氯-2-(三氟甲基)吡啶

Database IDs

• CAS Number: 349-94-0
• MDL Number: MFCD06657685
• PubChem SID: 160985749
• PubChem CID: 13532658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6233163
• LogD (pH = 7.4): 2.6233168
• Log P: 2.6233168
• Molar Refractivity: 34.3076 cm^3
• Polarizability: 12.744381 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37 °C; 35-37°C
• Boiling Point: 54-56°C
• Flash Point: 129.2 °F; 54 °C; 54.4°C

Safety Information

• Storage Warning: Flammable/Toxic/Irritant/Light Sensitive/Store under Argon; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H301-H315-H319-H335
• GHS Precautionary statements: P210-P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2926 4.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 717304

Packaging
500 mg in glass bottle