Basic information
- CAS
840-58-4- Standard SMILES
O=[N+]([O-])c1ccc(-c2nc3ccccc3o2)cc1- InChIKey
KLOXEYMSPNBMHD-UHFFFAOYSA-N- Molecular formula
- C13H8N2O3
- Average molar mass
- 240.21 g/mol
- Monoisotopic mass
- 240.05349212
Names & identifiers
- Preferred name
- Benzoxazole, 2-(4-nitrophenyl)-
- IUPAC
- 2-(4-nitrophenyl)-1,3-benzoxazole
- English name
- 2-(4-Nitro-phenyl)-benzooxazole
- Molecular formula
- C13H8N2O3
- Molecular weight
- 240.21
Names & synonyms
Benzoxazole, 2-(4-nitrophenyl)-2-(4-Nitrophenyl)benzoxazoleR 673Benzoxazole, 2-(p-nitrophenyl)-DTXSID4061202RefChem:118692DTXCID0048391Benzoxazole, 2-(p-nitrophenyl)-(8CI)840-58-42-(4-nitrophenyl)benzo[d]oxazole2-(4-nitrophenyl)-1,3-benzoxazoleCHEMBL1965818
Show more names
2-(4-Nitro-phenyl)-benzooxazole
2-{4-nitrophenyl}-1,3-benzoxazoleCambridge id 5233544Oprea1_482358Oprea1_6410732-(p-nitrophenyl)benzoxazoleSCHEMBL22469222-(4-nitrophenyl)-benzooxazoleBDBM50541107
Database identifiers
- CAS
840-58-4- PubChem CID
- 70047
- DTXSID
DTXSID4061202- ChEMBL
CHEMBL1965818- Nikkaji
- J421.536B
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 71.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 260 °C · 260 °C(Solv: chloroform (67-66-3))
- Boiling point
- 379.4 · 379.4±25.0 °C(Predicted)
- Density
- 1.359 · 1.359±0.06 g/cm3(Predicted)
- pka
- 0.55 · 0.55±0.10(Predicted)
- EPA Substance Registry System
- 2 · Benzoxazole, 2-(4-nitrophenyl)- (840-58-4)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoxazole, 2-(4-nitrophenyl)-: INACTIVE
Suppliers4 total
郑州汇聚化工有限公司13393710386 · [email protected]
Anhuyan (Hainan) Biotechnology Co., LTD+86-18163349544 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
Dideu Industries Group Limited+86-29-81148696 +86-15129568250 · [email protected]
Related reactions
4 records
Compound notes
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