3-bromo-5-(trifluoromethyl)pyridine

• ChemBase ID: 16301
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: c1(cncc(c1)Br)C(F)(F)F
• Canonical SMILES: FC(c1cncc(c1)Br)(F)F
• InChI: InChI=1S/C6H3BrF3N/c7-5-1-4(2-11-3-5)6(8,9)10/h1-3H
• InChIKey: HEDHNDVPKRVQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)pyridine
• Synonyms: 3-Bromo-5-(trifluoromethyl)pyridine; 3-Bromo-5-(trifluoromethyl)pyridine; 3-Bromo-5-(trifluoromethyl)pyridine 95%; 3-溴-5-(三氟甲基)吡啶

Database IDs

• CAS Number: 436799-33-6
• MDL Number: MFCD04972700
• PubChem SID: 24884503; 160979608
• PubChem CID: 11127991

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.401846
• LogD (pH = 7.4): 2.4021704
• Log P: 2.4021745
• Molar Refractivity: 37.4976 cm^3
• Polarizability: 13.940896 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-36°C; 43-45°C; 44-46 °C; 44-46°C
• Boiling Point: 43°C/14mm; 62-63°C/18mm; 65-66°C/19mm
• Flash Point: 185 °F; 85 °C; 85°C(185°F)

Safety Information

• Storage Warning: Harmful/Irritant; TOXIC
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 25-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 661112

Application
Prepared from iodobromopyridine by iodide displacement with in situ generated (trifluoromethyl)copper.1
Packaging
5 g in glass bottle
500 mg in glass bottle