2-Bromo-1-fluoro-4-nitrobenzene
Completing data — refresh the page later to see the latest
Basic information
- CAS
701-45-1- Standard SMILES
O=[N+]([O-])c1ccc(F)c(Br)c1- InChIKey
FAWMTDSAMOCUAR-UHFFFAOYSA-N- Molecular formula
- C6H3BrFNO2
- Average molar mass
- 220 g/mol
- Monoisotopic mass
- 218.93311866
Names & identifiers
- Preferred name
- 2-Bromo-1-fluoro-4-nitrobenzene
- IUPAC
- 2-bromo-1-fluoro-4-nitrobenzene
- English name
- 3-Bromo-4-fluoronitrobenzene
- Molecular formula
- C6H3BrFNO2
- Molecular weight
- 220
Names & synonyms
701-45-12-Bromo-1-fluoro-4-nitrobenzeneEINECS 211-855-6DTXSID30220375RefChem:85624DTXCID30142866211-855-63-Bromo-4-fluoronitrobenzene1-bromo-2-fluoro-5-nitrobenzene3-bromo-4-fluoro-1-nitrobenzene2-bromo-1-fluoro-4-nitro-benzeneMFCD00055433
Show more names
Benzene, 2-broMo2-Bromo-4-nitrofluorobenzene2-FLUORO-5-NITROBROMOBENZENE1-Fluoro-2-bromo-4-nitrobenzene3-BROMO-4-FLUORONITROBENZENE, 98+%2-Bromo-1-fluoro-4-nitrobenzene 95%
Benzene, 2-bromo-1-fluoro-4-nitro-3-bromo-4-fluoronitrobezeneAKOS005071017BP-13103EN300-915123-bromo-4-fluoro-nitF6Q7EY57QW4-fluoro-3-bromonitrobenzene
Database identifiers
- CAS
701-45-1- PubChem CID
- 69699
- DTXSID
DTXSID30220375- UNII
- F6Q7EY57QW
- EC Number
- 211-855-6
- Nikkaji
- J193.064H
Properties
Computed structural propertiesFilling in
- 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
- 55 °C · 55°C
- Boiling point
- 250.6 · 250.6±20.0 °C(Predicted)
- Density
- 1.808 · 1.808±0.06 g/cm3(Predicted)
- Flash point
- 105 ° · 105°
- storage temp.
- Sealed in dry,Room Temperature
- form
- Solid
- color
- White or Colorless to Light yellow to Light orange
- Water Solubility
- Slightly soluble in water.
- InChI
- 1S/C6H3BrFNO2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H
- InChIKey
- FAWMTDSAMOCUAR-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(F)c(Br)c1
- CAS DataBase Reference
- 701 · 701-45-1(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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 (92.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (92.9%)
Safety data
- wgk
- WGK 3
- hs_code
- 29049090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P301+P312+P330
Chemistry & industry
Applications
UsesReatant in the synthesis of N-fused tricyclic indoles, dimethyamine, benzofuran.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
82 records
Compound notes
Loading…