3-bromo-2-fluoro-5-(trifluoromethyl)pyridine

• ChemBase ID: 28682
• Molecular Formular: C6H2BrF4N
• Molecular Mass: 243.9843928
• Monoisotopic Mass: 242.93067395
• SMILES: c1(c(cc(cn1)C(F)(F)F)Br)F
• Canonical SMILES: Fc1ncc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C6H2BrF4N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
• InChIKey: HKACHYLUXHBYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-fluoro-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-bromo-2-fluoro-5-(trifluoromethyl)pyridine
• Synonyms: 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine; 3-Bromo-2-fluoro-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 1031929-01-7
• MDL Number: MFCD08061304
• PubChem SID: 160991989
• PubChem CID: 23053237

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.938807
• LogD (pH = 7.4): 2.938807
• Log P: 2.938807
• Molar Refractivity: 38.7287 cm^3
• Polarizability: 13.962084 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 30 °C; 86 °F
• Density: 1.774 g/mL at 25 °C
• Refractive Index: n20/D 1.460

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 10-25-36/37/38
• Safety Statements: 26-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H2BrF4N

DETAILS

Sigma Aldrich - 733237

Packaging
1 g in glass bottle