2-(3-Pyridyl)benzoxazole
Basic information
- CAS
2295-42-3- Standard SMILES
c1cncc(-c2nc3ccccc3o2)c1- InChIKey
GTVLGQYUIJMHMA-UHFFFAOYSA-N- Molecular formula
- C12H8N2O
- Average molar mass
- 196.2 g/mol
- Monoisotopic mass
- 196.06366288
Names & identifiers
- Preferred name
- 2-(3-Pyridyl)benzoxazole
- IUPAC
- 2-pyridin-3-yl-1,3-benzoxazole
- English name
- 2-(3-Pyridyl)benzoxazole
- Molecular formula
- C12H8N2O
- Molecular weight
- 196.2
Names & synonyms
2295-42-3BENZOXAZOLE, 2-(3-PYRIDYL)-2-(3-Pyridyl)benzoxazoleDTXSID10177494RefChem:1061115DTXCID10999852-pyridin-3-yl-1,3-benzoxazole2-(pyridin-3-yl)benzo[d]oxazole2-(PYRIDIN-3-YL)-1,3-BENZOXAZOLER.7502-(3-Pyridinyl)benzoxazoleBRN 0610288
Show more names
R-7502-(pyridin-3-yl)benzoxazole
benzoxazole, 2-(3-pyridinyl)-3-benzoxazolylpyridineChemDiv2_001661MLS000043479SCHEMBL694235SCHEMBL2184612CHEMBL1477581SCHEMBL11773057
Database identifiers
- CAS
2295-42-3- PubChem CID
- 16803
- DTXSID
DTXSID10177494- ChEMBL
CHEMBL1477581- Nikkaji
- J41.875G
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 38.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 222
Physicochemical properties
- Melting point
- 113 · 113-114 °C
- Boiling point
- 138 · 138-142 °C(Press: 0.18 Torr)
- Density
- 1.241 · 1.241±0.06 g/cm3(Predicted)
- pka
- 3.42 · 3.42±0.11(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Toxicity
- 50 intraperitoneal · LD50 intraperitoneal in mouse: 500mg/kg
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
- Toxicity
- LD50 intraperitoneal in mouse: 500mg/kg
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
1 records
Compound notes
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