Basic information
- Standard SMILES
O=[N+]([O-])c1ccc(F)c2nonc12- InChIKey
PGZIDERTDJHJFY-UHFFFAOYSA-N- Molecular formula
- C6H2FN3O3
- Average molar mass
- 183.1 g/mol
- Monoisotopic mass
- 183.00801914
Names & identifiers
- Preferred name
- 7-Fluoro-4-nitrobenzo-2-oxa-1,3-diazole
- IUPAC
- 4-fluoro-7-nitro-2,1,3-benzoxadiazole
- English name
- 4-Fluoro-7-nitrobenzofurazan
- Molecular formula
- C6H2FN3O3
- Molecular weight
- 183.1
Names & synonyms
4-Fluoro-7-nitrobenzofurazan29270-56-2Nbd-fluoride7-Fluoro-4-nitrobenzofurazan7-fluoro-4-nitrobenzo-2-oxa-1,3-diazole4-fluoro-7-nitrobenzofurazaneNbd-F cpdL5VS78SU5J4-Fluoro-7-nitrobenzo-2-oxa-1,3-diazoleBenzofurazan, 4-fluoro-7-nitro-DTXSID20183521RefChem:106088
Show more names
NBD FLUORIDE4-Fluoro-7-nitro-2,1NBD-F, 10 mM in DMSO4-FLUORO-7-NITROBENZOFUROZANNITROBENZOFURAZAN, 4-FLUORO-7-
DTXCID60106012634-820-0NBD-F4-Fluoro-7-nitro-2,1,3-benzoxadiazole4-fluoro-7-nitrobenzo[c][1,2,5]oxadiazole2,1,3-Benzoxadiazole, 4-fluoro-7-nitro-MFCD00010196C6H2FN3O3
Database identifiers
- CAS
29270-56-2- PubChem CID
- 122123
- DTXSID
DTXSID20183521- UNII
- L5VS78SU5J
- EC Number
- 634-820-0
- Nikkaji
- J228.116C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 84.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 52 · 52-54 °C(lit.)
- Boiling point
- 308.6 · 308.6±45.0 °C(Predicted)
- Density
- 1.6753 · 1.6753 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- 3 OH, · It is soluble in DMSO, DMF, CH3OH, CH3CN and CHCl3.
- pka
- -5.59 · -5.59±0.50(Predicted)
- form
- Crystalline Chunks
- color
- Brown
- BRN
- 1077571 · 1077571
- InChI
- InChI=1S/C6H2FN3O3/c7-3-1-2-4(10(11)12)6-5(3)8-13-9-6/h1-2H
- InChIKey
- PGZIDERTDJHJFY-UHFFFAOYSA-N
- SMILES
- N1=C2C([N+]([O-])=O)=CC=C(F)C2=NO1
- CAS DataBase Reference
- 29270 · 29270-56-2(CAS DataBase Reference)
- FDA UNII
- 5 VS78SU5J · L5VS78SU5J
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 32 · NA.32
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/38
- Safety Statements
- 26 · 26-36-39
- WGK Germany
- 3 · 3
- F
- 10 · 10-21
- HS Code
- 29349990 · 29349990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 2 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
- F
- 10-21
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29349990
- risk_code
- 36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Chemicals that emit light after excitation by light. The wave length of the emitted light is usually longer than that of the incident light. Fluorochromes are substances that cause fluorescence in other substances, i.e., dyes used to mark or label other compounds with fluorescent tags.
Applications
UsesA fluorescence reagent
Uses4-Chloro-7-nitrobenzofurazan (NBD-chloride) was used in the following studies, Synthesis of fluorescent phospholipid-derivative, NBD-didecanoylphosphatidylethanolamine, Synthesis of functionalized hydroxynaphthofurazan, Spectrophotometric and spectrofluorometric determination of clemastine hydrogen fumarate, loratadine, losartan potassium and ramipril in pharmaceutical formulations. Synthesis of 7-nitrobenzofurazan (NBD)-labeled maleimide, via Diels-Alder reaction. NBD-Cl is widely used to label peptides, proteins, drugs and other biomolecules. It is also a popular derivatizing reagent for HPLC analysis
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Related reactions
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