7-nitro-N-(benzyl)benzofurazan-4-amine
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Basic information
- CAS
18378-20-6- Standard SMILES
O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12- InChIKey
GZFKJMWBKTUNJS-UHFFFAOYSA-N- Molecular formula
- C13H10N4O3
- Average molar mass
- 270.24 g/mol
- Monoisotopic mass
- 270.07529019
Overview
7-benzylamino-4-nitrobenz-2-oxa-1,3-diazole is a benzoxadiazole. It has a role as a fluorochrome.
Names & identifiers
- Preferred name
- 7-nitro-N-(benzyl)benzofurazan-4-amine
- IUPAC
- N-benzyl-4-nitro-2,1,3-benzoxadiazol-7-amine
- English name
- 7-Benzylamino-4-nitrobenz-2-oxa-1,3-diazole
- Molecular formula
- C13H10N4O3
- Molecular weight
- 270.24
Names & synonyms
7-Nitro-N-(benzyl)benzofurazan-4-amineEINECS 242-261-5DTXSID90171475NSC 240867RefChem:546916DTXCID6093966242-261-518378-20-67-benzylamino-4-nitrobenz-2-oxa-1,3-diazoleN-Benzyl-7-nitrobenzo[c][1,2,5]oxadiazol-4-amineBBDN-benzyl-7-nitro-2,1,3-benzoxadiazol-4-amine
Show more names
NSC240867Benzylamino-NBDBBD, 10 mM in DMSO4-Benzylamino-7-nitrtriphenylstannanylium4-Benzylamine-7-nitrobenzofurazan7-Nitro-N-benzyl-4-benzofurazanamine
4-Benzylamino-7-nitrobenzofurazanN-benzyl-4-nitro-2,1,3-benzoxadiazol-7-amineMFCD000380062,1,3-benzoxadiazol-4-amine, 7-nitro-n-(phenylmethyl)-MKU6C7CU72MLS000723899NSC-2408677-nitro-N-(phenylmethyl)-2,1,3-benzoxadiazol-4-amine
Database identifiers
- CAS
18378-20-6- PubChem CID
- 87615
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 96.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 343
Physicochemical properties
- Melting point
- 206 · 206-209 °C
- Boiling point
- 413.36 °C · 413.36°C (rough estimate)
- Density
- 1.2858 · 1.2858 (rough estimate)
- refractive index
- 1.612 · 1.6120 (estimate)
- storage temp.
- 2 · Keep in dark place,Inert atmosphere,2-8°C
- solubility
- 0.1 · Acetonitrile: Slightly Soluble: 0.1-1 mg/mlDMSO: Slightly Soluble: 0.1-1 mg/ml
- form
- Solid
- pka
- -3.78 · -3.78±0.45(Predicted)
- color
- Brown to orange
- CAS DataBase Reference
- 18378 · 18378-20-6
- FDA UNII
- 6 C7CU72 · MKU6C7CU72
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
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
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 40 reports by companies from 3 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
- hs_code
- 29349990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesBBD (NSC240867) is a biochemical reagent/chromogenic reagent.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 7-benzylamino-4-nitrobenz-2-oxa-1,3-diazole is a benzoxadiazole. It has a role as a fluorochrome.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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