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

• ChemBase ID: 28683
• Molecular Formular: C6H2BrClF3N
• Molecular Mass: 260.4389896
• Monoisotopic Mass: 258.90112341
• SMILES: c1(c(cc(cn1)C(F)(F)F)Br)Cl
• Canonical SMILES: Clc1ncc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C6H2BrClF3N/c7-4-1-3(6(9,10)11)2-12-5(4)8/h1-2H
• InChIKey: GVQLMGPWTHAUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71701-92-3
• MDL Number: MFCD09878432
• PubChem SID: 160991990
• PubChem CID: 13536061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2263963
• LogD (pH = 7.4): 3.2263963
• Log P: 3.2263963
• Molar Refractivity: 43.3637 cm^3
• Polarizability: 16.026089 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-32 °C
• Flash Point: 208.4 °F; 98 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 7/9-22-24/25-26-36/37-38-45-51
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H2BrClF3N

DETAILS

Sigma Aldrich - 728748

Packaging
5 g in glass bottle