3-(trifluoromethyl)pyridine

• ChemBase ID: 9275
• Molecular Formular: C6H4F3N
• Molecular Mass: 147.0978696
• Monoisotopic Mass: 147.02958379
• SMILES: c1cncc(c1)C(F)(F)F
• Canonical SMILES: FC(c1cccnc1)(F)F
• InChI: InChI=1S/C6H4F3N/c7-6(8,9)5-2-1-3-10-4-5/h1-4H
• InChIKey: JTZSFNHHVULOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-trifluoromethylpyridine
• Synonyms: 3-(Trifluoromethyl)pyridine; alpha,alpha,alpha-Trifluoro-3-picoline; 3-(Trifluoromethyl)pyridine 97%; 3-(Trifluoromethyl)pyridine; 3-三氟甲基吡啶; 3-(三氟甲基)吡啶

Database IDs

• CAS Number: 3796-23-4
• EC Number: 223-268-2
• MDL Number: MFCD00100032
• Beilstein Number: 1563102
• PubChem SID: 24883278; 160972582
• PubChem CID: 77417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6173809
• LogD (pH = 7.4): 1.6332153
• Log P: 1.6334219
• Molar Refractivity: 29.8748 cm^3
• Polarizability: 10.715217 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111-114°C; 111-114°C; 113-115 °C(lit.); 116-117°C
• Flash Point: 19°C(66°F); 23 °C; 23°C; 73.4 °F
• Density: 1.276; 1.276 g/mL at 25 °C; 1.28
• Refractive Index: 1.4173; n20/D 1.418
• Hydrophobicity(logP): 1.675

Safety Information

• Storage Warning: Flammable/Toxic; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Toxic (T); Irritant (Xi)
• UN Number: 1992; UN1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 10-25-36/37/38; 11-36/37/38
• Safety Statements: 26-37; 26-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335; H226-H300-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H4F3N

DETAILS

Sigma Aldrich - 643564

Packaging
1 g in glass bottle