2-bromo-5-fluoropyridine

• ChemBase ID: 13765
• Molecular Formular: C5H3BrFN
• Molecular Mass: 175.9864232
• Monoisotopic Mass: 174.94328932
• SMILES: c1(cnc(cc1)Br)F
• Canonical SMILES: Brc1ccc(cn1)F
• InChI: InChI=1S/C5H3BrFN/c6-5-2-1-4(7)3-8-5/h1-3H
• InChIKey: UODINHBLNPPDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-fluoropyridine
• IUPAC Traditional name: 2-bromo-5-fluoropyridine
• Synonyms: 2-Bromo-5-fluoropyridine 98%; 2-Bromo-5-fluoropyridine; 2-Bromo-5-fluoropyridine; 2-溴-5-氟吡啶

Database IDs

• CAS Number: 41404-58-4
• MDL Number: MFCD00234011
• Beilstein Number: 1561456
• PubChem SID: 24881597; 160977072
• PubChem CID: 2783171

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8725499
• LogD (pH = 7.4): 1.87255
• Log P: 1.87255
• Molar Refractivity: 32.5825 cm^3
• Polarizability: 12.229116 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-31°C; 27-29°C; 30 - 31°C; 30-31 °C(lit.); 30-31°C
• Boiling Point: 80-83 °C/44 mmHg(lit.); 80-83°C/44mm; 80-83°C/44mm
• Flash Point: 163.4 °F; 73 °C; 73°C; 73°C(163°F)
• Refractive Index: 1.5396
• Hydrophobicity(logP): 1.743

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H3BrFN

DETAILS

Sigma Aldrich - 595675

Application
Starting material employed in a palladium-catayzed α-arylation of esters leading to 4-pyridylcarboxypiperidines.1
Packaging
1, 5 g in glass bottle