4-Bromo-1-fluoro-2-nitrobenzene
Basic information
- CAS
364-73-8- Standard SMILES
O=[N+]([O-])c1cc(Br)ccc1F- InChIKey
UQEANKGXXSENNF-UHFFFAOYSA-N- Molecular formula
- C6H3BrFNO2
- Average molar mass
- 220 g/mol
- Monoisotopic mass
- 218.93311866
Names & identifiers
- Preferred name
- 4-Bromo-1-fluoro-2-nitrobenzene
- IUPAC
- 4-bromo-1-fluoro-2-nitrobenzene
- English name
- 4-Bromo-1-fluoro-2-nitrobenzene
- Molecular formula
- C6H3BrFNO2
- Molecular weight
- 220
Names & synonyms
4-Bromo-1-fluoro-2-nitrobenzene364-73-8DTXSID40371281RefChem:290488DTXCID00322315639-340-55-Bromo-2-fluoronitrobenzene1-Bromo-4-fluoro-3-nitrobenzene2-fluoro-5-BromonitrobenzeneMFCD001291654-Bromo-1-fluoro-2-nitro-benzene5-bromo-2-fluronitrobenzene
Show more names
5-Bromo-2-fL4-Bromo-1-fluoro-2-n4-Bromo-2-nitrofluorobenzene5-Bromo-2-fluoronitrobenzene98%5-Bromo-2-fluoronitrobenzene 98%Benzene, 4-bromo-1-fluoro-2-nitro-
2-nitro 4-bromo fluorobenzene3-nitro-4-fluoro-bromobenzene4-bromo-1-fluoro -2-nitrobenzeneGS-30054-Bromo-1-fluoro-2-nitrobenzene, 96%4-bromo-1-fluoro-2-nitrobenzen1-Bromo-4-fluoro5-bromo-fluoronitrobenzene
Database identifiers
- CAS
364-73-8- PubChem CID
- 2736328
- DTXSID
DTXSID40371281- EC Number
- 639-340-5
- Nikkaji
- J1.802.833F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Physicochemical properties
- Melting point
- 18 · 18-19 °C (lit.)
- Boiling point
- 240 · 240-241 °C (lit.)
- Density
- 1.786 g/mL · 1.786 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.575(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Difficult to mix.
- form
- Liquid After Melting
- color
- Clear yellow to brownish
- BRN
- 2329084 · 2329084
- InChI
- InChI=1S/C6H3BrFNO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
- InChIKey
- UQEANKGXXSENNF-UHFFFAOYSA-N
- SMILES
- C1(F)=CC=C(Br)C=C1[N+]([O-])=O
- CAS DataBase Reference
- 364 · 364-73-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (72.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (72.7%)
Safety data
- PPE
- Eyeshields, Gloves
- wgk
- 3
- ridadr
- 2810
- hs_code
- 29049090
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37/39-26
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- Ⅲ
- Hazard statements
- H315-H319-H302-H312-H331
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesUsed in the synthesis of anti-inflammatory agents.1
Uses4-Bromo-1-fluoro-2-nitrobenzene is used in the synthesis of anti-inflammatory agents.
General Description4-Bromo-1-fluoro-2-nitrobenzene undergoes Sonogashira reaction with 2-fluoronitrobenzene to afford predominantly the bromo displacement product.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
300 records
Compound notes
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