1,2-Dichloro-4-fluoro-5-nitrobenzene
Basic information
- CAS
2339-78-8- Standard SMILES
O=[N+]([O-])c1cc(Cl)c(Cl)cc1F- InChIKey
FXOCDIKCKFOUDE-UHFFFAOYSA-N- Molecular formula
- C6H2Cl2FNO2
- Average molar mass
- 209.99 g/mol
- Monoisotopic mass
- 208.94466188
Names & identifiers
- Preferred name
- 1,2-Dichloro-4-fluoro-5-nitrobenzene
- IUPAC
- 1,2-dichloro-4-fluoro-5-nitrobenzene
- English name
- 1,2-Dichloro-4-fluoro-5-nitrobenzene
- Molecular formula
- C6H2Cl2FNO2
- Molecular weight
- 209.99
Names & synonyms
1,2-Dichloro-4-fluoro-5-nitrobenzene2339-78-8DTXSID90336466RefChem:71854DTXCID40287555607-228-5FXOCDIKCKFOUDE-UHFFFAOYSA-N4,5-Dichloro-2-fluoronitrobenzeneBenzene, 1,2-dichloro-4-fluoro-5-nitro-MFCD000753304,5-dichloro-2-fluoro-1-nitrobenzeneSCHEMBL123793
Show more names
BUTTPARK 89\07-58uoro-5-nitrobenzene1,2-DICHLORO-4-FLUOR3,4-Dichloro-2-fluoro-1-nitrobenzene4,5-Dichloro-2-fluoronitrobenzene95%4,5-Dichloro-2-fluoronitrobenzene 95%1,2-Dichloro-4-fluoro-5-nitorobenzene
SCHEMBL29580289SBB063959AKOS015850065AC-9707CS-W0151301,2-dichloro-4-fluoro-5-nitro-benzeneDS-14272SY014946
Database identifiers
- CAS
2339-78-8- PubChem CID
- 533951
- DTXSID
DTXSID90336466- EC Number
- 607-228-5
- Nikkaji
- J1.491.523K
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Melting point
- 17 °C · 17 °C (lit.)
- Boiling point
- 247 °C · 247 °C (lit.)
- Density
- 1.596 g/mL · 1.596 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.575(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Low Melting Solid
- color
- Pale yellow
- InChI
- 1S/C6H2Cl2FNO2/c7-3-1-5(9)6(10(11)12)2-4(3)8/h1-2H
- InChIKey
- FXOCDIKCKFOUDE-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1cc(Cl)c(Cl)cc1F
- CAS DataBase Reference
- 2339 · 2339-78-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- 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 (100%): 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 2904990090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Chemistry & industry
Applications
Uses1,2-Dichloro-4-fluoro-5-nitrobenzene may be used in the combinatorial solid-phase synthesis of bis-heterocyclic compounds. It was employed as solute to investigate the possibility of selective excitation in coupled multispin systems.
General DescriptionProton-detected local field (PDLF) spectra of 1,2-dichloro-4-fluoro-5-nitrobenzene in nematic solvents has been studied.
Upstream & downstream products
Downstream products
Related reactions
25 records
Compound notes
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