Basic information
- CAS
327-92-4- Standard SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(F)cc1F- InChIKey
VILFTWLXLYIEMV-UHFFFAOYSA-N- Molecular formula
- C6H2F2N2O4
- Average molar mass
- 204.09 g/mol
- Monoisotopic mass
- 203.99826298
Overview
structure
Names & identifiers
- Preferred name
- 1,5-Difluoro-2,4-dinitrobenzene
- IUPAC
- 1,5-difluoro-2,4-dinitrobenzene
- English name
- 1,5-Difluoro-2,4-dinitrobenzene
- Molecular formula
- C6H2F2N2O4
- Molecular weight
- 204.09
Names & synonyms
1,5-Difluoro-2,4-dinitrobenzene327-92-41,3-Difluoro-4,6-dinitrobenzeneBenzene, 1,5-difluoro-2,4-dinitro-G5VV4MQ22VNSC-10246DTXSID60598132,4-Dinitro-1,5-difluorobenzeneRefChem:417222DTXCID9038557206-324-01,3-Dinitro-4,6-difluorobenzene
Show more names
FFDNB5-Fluoro-2-NitroanlineLABOTEST-BB LT001595204,6-Dinitro-1,3-difluorobenzene1,5-DINITRO-2,4-DIFLUOROBENZENE
4,6-Difluoro-1,3-dinitrobenzeneC6H2F2N2O4MFCD00007052DFDNB2,4-difluoro-1,5-dinitrobenzene1,5-difluoro-2,4-dinitro-benzeneSCHEMBL45486SCHEMBL18934671
Database identifiers
- CAS
327-92-4- PubChem CID
- 67598
- DTXSID
DTXSID6059813- UNII
- G5VV4MQ22V
- EC Number
- 206-324-0
- Nikkaji
- J193.748K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 227
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
Physical DescriptionPowder; [MSDSonline]
Physicochemical properties
- Melting point
- 72 · 72-74 °C (lit.)
- Boiling point
- 306.8 · 306.8±37.0 °C(Predicted)
- Density
- 1.693 · 1.6930 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Orange to Green
- Water Solubility
- insoluble
- BRN
- 1883116 · 1883116
- InChI
- 1S/C6H2F2N2O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H
- InChIKey
- VILFTWLXLYIEMV-UHFFFAOYSA-N
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
Danger
H300 (95.7%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryAn irritant; Toxic after ingestion, inhalation, or skin contact; May cause skin sensitization; Effects in chronic studies of experimental animals include tremor, somnolence, and muscle weakness. [MSDSonline] See m-Dinitrobenzene.
Hazard Classes and CategoriesAcute Tox. 2 (95.7%)
Toxicology
Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Safety data
- F
- 10-21
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- CZ5663200
- ridadr
- UN 2811 6.1/PG 1
- hs_code
- 29049085
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Reagents with two reactive groups, usually at opposite ends of the molecule, that are capable of reacting with and thereby forming bridges between side chains of amino acids in proteins; the locations of naturally reactive areas within proteins can thereby be identified; may also be used for other macromolecules, like glycoproteins, nucleic acids, or other.
Uses & manufacturing
UsesUsed to characterize peptide cross-linkages; [Ullmann]
General Manufacturing InformationBenzene, 1,5-difluoro-2,4-dinitro-: INACTIVE
Applications
Uses1,5-Difluoro-2,4-dinitrobenzene acts as an oleanolic acid NO-releasing derivative used towards the treatment of colon cancer. Also used in the synthesis of beta blockers used as bronchodialators.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
13 records
Compound notes
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