Basic information
- CAS
613-57-0- Standard SMILES
N#CCC(=O)c1ccc2ccccc2c1- InChIKey
GTEKTBPHQPYBPS-UHFFFAOYSA-N- Molecular formula
- C13H9NO
- Average molar mass
- 195.22 g/mol
- Monoisotopic mass
- 195.06841391
Names & identifiers
- Preferred name
- beta-Oxo-2-naphthalenepropanenitrile
- IUPAC
- 3-naphthalen-2-yl-3-oxopropanenitrile
- English name
- 3-naphthalen-2-yl-3-oxo-propanenitrile
- Molecular formula
- C13H9NO
- Molecular weight
- 195.22
Names & synonyms
613-57-0beta-Oxo-2-naphthalenepropanenitrileRefChem:10797062-Naphthoylacetonitrile3-(naphthalen-2-yl)-3-oxopropanenitrile3-naphthalen-2-yl-3-oxopropanenitrileMFCD022608083-(naphthalen-2-yl)-3-oxopropionitrile2-Naphthalenepropanenitrile,b-oxo-3-NAPHTHALEN-2-YL-3-OXO-PROPANENITRILE3-(2-naphthyl)-3-oxopropanenitrileNSC9851
Show more names
2-Naphthalenepropanenitrile, β-oxo-
SCHEMBL4160389SCHEMBL29886728DTXSID60278748GTEKTBPHQPYBPS-UHFFFAOYSA-Nbeta-oxo-2-naphthalenepropionitrileNSC-98513-keto-3-(2-naphthyl)propionitrile3-(2-naphthyl)-3-oxo-propanenitrile
Database identifiers
- CAS
613-57-0- PubChem CID
- 222856
- DTXSID
DTXSID60278748- Nikkaji
- J95.550G
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 288
Physicochemical properties
- Melting point
- 127.6 · 127.6-128.2 °C
- Boiling point
- 405 · 405.0±28.0 °C(Predicted)
- Density
- 1.183 · 1.183±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 7.78 · 7.78±0.30(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers18 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
北京蓝博特科技有限公司010-56330744 18310155299 · [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]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
Related reactions
2 records
Compound notes
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