2-bromo-3-(trifluoromethyl)pyridine

• ChemBase ID: 11865
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: c1cnc(c(c1)C(F)(F)F)Br
• Canonical SMILES: Brc1ncccc1C(F)(F)F
• InChI: InChI=1S/C6H3BrF3N/c7-5-4(6(8,9)10)2-1-3-11-5/h1-3H
• InChIKey: OFGSIPQYQUVVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-bromo-3-(trifluoromethyl)pyridine
• Synonyms: 2-Bromo-3-(trifluoromethyl)pyridine; 2-Bromo-3-trifluoromethylpyridine; 2-Bromo-3-(trifluoromethyl)pyridine 98%; 2-Bromo-3-(trifluoromethyl)pyridine; 2-溴-3-(三氟甲基)吡啶

Database IDs

• CAS Number: 175205-82-0
• MDL Number: MFCD00153084
• PubChem SID: 24883276; 160975172
• PubChem CID: 5193820

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6076925
• LogD (pH = 7.4): 2.6076965
• Log P: 2.6076965
• Molar Refractivity: 38.3398 cm^3
• Polarizability: 13.984801 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 40°C; 37-39°C; 37-39°C; 37-41 °C; 37-41°C
• Boiling Point: 76°C/8mm; 76°C/8mm
• Flash Point: 28 °C; 28°C; 29°C(84°F); 82.4 °F
• Hydrophobicity(logP): 2.567

Safety Information

• Storage Warning: Flammable/Toxic/Keep Cold; IRRITANT
• European Hazard Symbols: Flammable (F); Toxic (T); X
• UN Number: 2926
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11-25-37/38-41; 22-36/37/38
• Safety Statements: 26-36/37; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H300-H315-H318-H335; H301-H315-H319-H335
• GHS Precautionary statements: P210-P261-P264-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2926 4.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 643548

Packaging
1 g in glass bottle