2,5-Bis-(4-nitro-phenyl)-(1,3,4)oxadiazole
Basic information
- CAS
1044-49-1- Standard SMILES
O=[N+]([O-])c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1- InChIKey
NXVIYWNQRSLRGX-UHFFFAOYSA-N- Molecular formula
- C14H8N4O5
- Average molar mass
- 312.24 g/mol
- Monoisotopic mass
- 312.04946937
Names & identifiers
- Preferred name
- 2,5-Bis-(4-nitro-phenyl)-(1,3,4)oxadiazole
- IUPAC
- 2,5-bis(4-nitrophenyl)-1,3,4-oxadiazole
- English name
- 2,5-Bis(4-nitrophenyl)-1,3,4-oxadiazole
- Molecular formula
- C14H8N4O5
- Molecular weight
- 312.24
Names & synonyms
2,5-Bis(4-nitrophenyl)-1,3,4-oxadiazole2,5-BIS-(4-NITRO-PHENYL)-(1,3,4)OXADIAZOLERefChem:444144678-069-71044-49-1bis(4-nitrophenyl)-1,3,4-oxadiazole2,5-Bis(p-nitrophenyl)-1,3,4-oxadiazole1,3,4-OXADIAZOLE, 2,5-BIS(p-NITROPHENYL)-BRN 0329614CBDivE_0015170-27-00-00592 (Beilstein Handbook Reference)?2,5-BIS(4-NITROPHENYL)-1,3,4-OXADIAZOLE
Show more names
4-oxadiazole,2,5-bis(p-nitrophenyl)-32,5-di(4-nitrophenyl)-1,3,4-oxadiazole1,3,4-Oxadiazole, 2,5-bis(4-nitrophenyl)-2,5-BIS-(4-NITROPHENYL)-[1,3,5]OXADIAZOLE
SCHEMBL9720227DTXSID90146461MFCD00173659STK391579AKOS000731243AS-64326DB-040543CS-0325375
Database identifiers
- CAS
1044-49-1- PubChem CID
- 13971
- DTXSID
DTXSID90146461- EC Number
- 678-069-7
- Nikkaji
- J1.053.237J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 131 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 395
Physicochemical properties
- Melting point
- 310 · 310-312°C
- Boiling point
- 537.7 · 537.7±60.0 °C(Predicted)
- Density
- 1.466 · 1.466±0.06 g/cm3(Predicted)
- RTECS
- 674000 · RO0674000
- pka
- -6.58 · -6.58±0.37(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264b-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501c
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36
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 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 39 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 CategoriesAcute Tox. 4 (97.4%)
Safety data
- risk_code
- 20/21/22
- Symbol(GHS)
- GHS07
- safety_code
- 36
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264b-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362+P364-P403+P233-P501c
Chemistry & industry
Upstream & downstream products
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Compound notes
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