4-bromo-2,3,5,6-tetrafluoropyridine

• ChemBase ID: 38210
• Molecular Formular: C5BrF4N
• Molecular Mass: 229.9578128
• Monoisotopic Mass: 228.91502389
• SMILES: c1(F)c(F)c(Br)c(F)c(F)n1
• Canonical SMILES: Fc1nc(F)c(c(c1F)Br)F
• InChI: InChI=1S/C5BrF4N/c6-1-2(7)4(9)11-5(10)3(1)8
• InChIKey: YZCGGIUJABHGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3,5,6-tetrafluoropyridine
• IUPAC Traditional name: 4-bromo-2,3,5,6-tetrafluoropyridine
• Synonyms: 4-Bromo-2,3,5,6-tetrafluoropyridine; 4-Bromo-2,3,5,6-tetrafluoropyridine; 4-溴-2,3,5,6-四氟吡啶

Database IDs

• CAS Number: 3511-90-8
• MDL Number: MFCD00075169
• PubChem SID: 24860679; 161001517
• PubChem CID: 137965

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8829951
• LogD (pH = 7.4): 2.8829951
• Log P: 2.8829951
• Molar Refractivity: 34.4189 cm^3
• Polarizability: 12.199382 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134°C
• Boiling Point: 134-135 °C(lit.); 134-135°C
• Flash Point: 145.4 °F; 62°C; 63 °C
• Density: 1.92; 1.92 g/mL at 25 °C(lit.); 1.920
• Refractive Index: 1.464; 1.4640; n20/D 1.464(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C5BrF4N

DETAILS

Sigma Aldrich - 339784

Packaging
1 g in ampule