2-bromo-6-(trifluoromethyl)pyridine

• ChemBase ID: 14981
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: c1c(nc(cc1)Br)C(F)(F)F
• Canonical SMILES: Brc1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C6H3BrF3N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H
• InChIKey: DOWNSQADAFSSAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-bromo-6-(trifluoromethyl)pyridine
• Synonyms: 2-Bromo-6-(trifluoromethyl)pyridine; 2-Bromo-6-(trifluoromethyl)pyridine; 2-溴-6-(三氟甲基)吡啶

Database IDs

• CAS Number: 189278-27-1
• MDL Number: MFCD00153087
• PubChem SID: 160978288; 24884506
• PubChem CID: 2782902

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9935467
• LogD (pH = 7.4): 2.9935467
• Log P: 2.9935467
• Molar Refractivity: 37.9678 cm^3
• Polarizability: 13.986409 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-46°C; 48-51°C; 48-52 °C; 48-52°C
• Boiling Point: 78-79°C/14mm; 78-79°C/14mm

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Light Sensitive/Store under Argon
• 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; 26-37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-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: 97%; 98%
• Empirical Formula (Hill Notation): C6H3BrF3N

DETAILS

Sigma Aldrich - 661147

Packaging
500 mg in glass bottle