4-bromo-1-fluoro-2-nitrobenzene

• ChemBase ID: 6857
• Molecular Formular: C6H3BrFNO2
• Molecular Mass: 219.9959232
• Monoisotopic Mass: 218.93311856
• SMILES: c1([N+](=O)[O-])c(F)ccc(Br)c1
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C6H3BrFNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
• InChIKey: UQEANKGXXSENNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-fluoro-2-nitrobenzene
• IUPAC Traditional name: 4-bromo-1-fluoro-2-nitrobenzene
• Synonyms: 4-bromo-1-fluoro-2-nitrobenzene; 5-Bromo-2-fluoronitrobenzene; 5-Bromo-2-fluoronitrobenzene; 4-Bromo-1-fluoro-2-nitrobenzene; 1-Bromo-4-fluoro-3-nitrobenzene; 5-Bromo-2-fluoronitrobenzene 98%; 4-溴-1-氟-2-硝基苯

Database IDs

• CAS Number: 364-73-8
• MDL Number: MFCD00129165
• Beilstein Number: 2329084
• PubChem SID: 24878380; 160970164
• PubChem CID: 2736328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8246846
• LogD (pH = 7.4): 2.8246846
• Log P: 2.8246846
• Molar Refractivity: 40.2177 cm^3
• Polarizability: 15.106237 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18-19 °C(lit.); 18-19°C; 18-19°C
• Boiling Point: 240-241 °C(lit.); 240-241°C; 240-241°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Density: 1.786; 1.786 g/mL at 25 °C(lit.)
• Refractive Index: 1.5768; n20/D 1.575(lit.)
• Hydrophobicity(logP): 2.591

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive; IRRITANT
• European Hazard Symbols: X
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Linear Formula: BrC6H3(F)NO2

DETAILS

Sigma Aldrich - 539112

Application
Used in the synthesis of anti-inflammatory agents.1
Packaging
25 g in glass bottle