Basic information
- CAS
49836-11-5- Standard SMILES
C#Cc1ccc[n+]([O-])c1- InChIKey
VEORPOJZRSZZOX-UHFFFAOYSA-N- Molecular formula
- C7H5NO
- Average molar mass
- 119.12 g/mol
- Monoisotopic mass
- 119.03711378
Names & identifiers
- Preferred name
- 3-Ethynyl-pyridine 1-oxide
- IUPAC
- 3-ethynyl-1-oxidopyridin-1-ium
- English name
- Pyridine, 3-ethynyl-, 1-oxide
- Molecular formula
- C7H5NO
- Molecular weight
- 119.12
Names & synonyms
3-Ethynylpyridine 1-oxide49836-11-53-ETHYNYL-PYRIDINE 1-OXIDE3-ethynylpyridin-1-ium-1-olate3-ethynyl-1-oxidopyridin-1-ium3-ethynylpyridine N-oxideSCHEMBL1566742Pyridine, 3-ethynyl-, 1-oxideDTXSID30719390VEORPOJZRSZZOX-UHFFFAOYSA-NMFCD131752253-Ethynyl-1-oxo-1lambda~5~-pyridine
Show more names
Pyridine, 3-ethynyl-, 1-oxide - [AC80828]
AS-97688G62429EN300-7613400
Database identifiers
- CAS
49836-11-5- PubChem CID
- 56972334
- DTXSID
DTXSID30719390
Properties
Computed structural properties
- XLogP
- 0.1
- Topological polar surface area
- 25.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 135
Physicochemical properties
- Boiling point
- 312.9 · 312.9±15.0 °C(Predicted)
- Density
- 0.96 · 0.96±0.1 g/cm3(Predicted)
- pka
- 0.13 · 0.13±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers11 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
湖北魏氏化学试剂股份有限公司17771898297 13125137661 · [email protected]
台州南峰药物研究所[email protected] 18616377689 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
河北药成医药科技有限责任公司19903117580 19903117510 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
都创（上海）医药科技股份有限公司021-58099077-8041 18601625411 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
5 records
Compound notes
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