2-bromo-5-(trifluoromethyl)pyridine

• ChemBase ID: 6640
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: c1(cnc(cc1)Br)C(F)(F)F
• Canonical SMILES: Brc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H3BrF3N/c7-5-2-1-4(3-11-5)6(8,9)10/h1-3H
• InChIKey: GSKMWMFOQQBVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)pyridine
• Synonyms: 2-Bromo-5-(trifluoromethyl)pyridine; 2-Bromo-5-(trifluoromethyl)pyridine; 2-Bromo-5-(trifluoromethyl)pyridine 97%; 2-溴-5-(三氟甲基)吡啶

Database IDs

• CAS Number: 50488-42-1
• MDL Number: MFCD00153086
• PubChem SID: 24884504; 160969947
• PubChem CID: 2736434

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6076932
• LogD (pH = 7.4): 2.6076965
• Log P: 2.6076965
• Molar Refractivity: 38.3398 cm^3
• Polarizability: 13.983535 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 44-48 °C; 44-48°C; 45-47°C; 45-47°C
• Boiling Point: 78-81°C/30mm; 78-81°C/30mm

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3BrF3N

DETAILS

Sigma Aldrich - 661120

Application
Substrate used in a palladium-catalyzed α-arylation of a Refomatsky reagent.1
Packaging
1, 5 g in glass bottle