Basic information
- CAS
19064-24-5- Standard SMILES
O=[N+]([O-])c1c(F)cccc1F- InChIKey
SSNCMIDZGFCTST-UHFFFAOYSA-N- Molecular formula
- C6H3F2NO2
- Average molar mass
- 159.09 g/mol
- Monoisotopic mass
- 159.01318478
Names & identifiers
- Preferred name
- 1,3-Difluoro-2-nitrobenzene
- IUPAC
- 1,3-difluoro-2-nitrobenzene
- English name
- 2,6-Difluoronitrobenzene
- Molecular formula
- C6H3F2NO2
- Molecular weight
- 159.09
Names & synonyms
19064-24-51,3-Difluoro-2-nitrobenzeneEINECS 242-793-8DTXSID00172559RefChem:72663DTXCID9095050242-793-82,6-Difluoronitrobenzene1,3-Difluoro-2-nitro-benzeneBenzene, 1,3-difluoro-2-nitro-MFCD001920352,6-difluoro nitrobenzene
Show more names
2,6-Difluoronitroben6-Difluoronitrobenzene2,6-Difluoronitrobenzne1,3-Difluor-2-nitrobenzol2,6-Difluoro-1-nitrobenzene2,6-Difluoronitrobenzene98%2,6-Difluoronitrobenzene>2,6-Difluoronitrobenzene 98%
2,6-Difluoronitrobenzene, 98%AKOS005064054SY0160681,3-difluoronitrobenzene2,6-Difl2,6-difluoro-nitrobenzene1,3-difluoro-2-nitrobenzenSCHEMBL240574
Database identifiers
- CAS
19064-24-5- PubChem CID
- 87922
- DTXSID
DTXSID00172559- EC Number
- 242-793-8
- Nikkaji
- J224.850F
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Experimental & physicochemical properties
SpringerMaterials Properties15N nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 0 C · 0C
- Boiling point
- 91 · 91-92 °C/11 mmHg (lit.)
- Density
- 1.503 g/mL · 1.503 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.494(lit.)
- Flash point
- 190 °F · 190 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to lump to clear liquid
- color
- Light yellow to Yellow to Green
- Water Solubility
- Slightly soluble in water.
- InChI
- InChI=1S/C6H3F2NO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
- InChIKey
- SSNCMIDZGFCTST-UHFFFAOYSA-N
- SMILES
- C1(F)=CC=CC(F)=C1[N+]([O-])=O
- CAS DataBase Reference
- 19064 · 19064-24-5(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 3 · Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- Hazard Codes
- Xi
- Risk Statements
- 10 · 10-36/37/38
- Safety Statements
- 16 · 16-26-36-37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29049090 · 29049090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- hs_code
- 29049090
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 16-26-36-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1,3-Difluoro-2-nitrobenzene is a useful chemical reagent.
Uses2,6-Difluoronitrobenzene may be used in the preparation of secondary amine precursors, required for the synthesis of two families of nitric oxide donors.
General Description2,6-Difluoronitrobenzene is an organic building block. Molecular structure, conformation and potential to internal rotation of 2,6-difluoronitrobenzene been studied by gas-phase electron diffraction (GED), MP2 ab initio, and by B3LYP density functional calculations.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
87 records
Compound notes
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