Basic information
- CAS
50599-78-5- Standard SMILES
CN(C)CCC(C#N)c1ccccc1- InChIKey
SKQMIWWQYUSWFP-UHFFFAOYSA-N- Molecular formula
- C12H16N2
- Average molar mass
- 188.27 g/mol
- Monoisotopic mass
- 188.13134852
Names & identifiers
- Preferred name
- 4-(Dimethylamino)-2-phenylbutyronitrile
- IUPAC
- 4-(dimethylamino)-2-phenylbutanenitrile
- English name
- 4-(dimethylamino)-2-phenylbutyronitrile
- Molecular formula
- C12H16N2
- Molecular weight
- 188.27
Names & synonyms
4-(Dimethylamino)-2-phenylbutyronitrileRefChem:515935256-642-950599-78-54-(dimethylamino)-2-phenylbutanenitrile4-Dimethylamino-2-phenylbutyronitrileEINECS 256-642-9BRN 2805419alpha-(beta-Dimethylaminoethyl)benzyl cyanide2-(2-Dimethylaminoethyl)-2-phenylacetonitrileBUTYRONITRILE, 4-DIMETHYLAMINO-2-PHENYL-4-dimethylamino-2-phenylbutanenitrile
Show more names
2-Phenyl-4-(dimethylamino)butanenitrileALPHA-(2-DIMETHYLAMINOETHYL)-BENZYL CYANIDEBenzeneacetonitrile, α-[2-(dimethylamino)ethyl]-
4-14-00-01725 (Beilstein Handbook Reference)SCHEMBL9324845DTXSID00964830AKOS006272033DB-262642NS00057659alpha-(N,N-dimethylaminoethyl)benzeneacetonitrile
Database identifiers
- CAS
50599-78-5- PubChem CID
- 39739
- DTXSID
DTXSID00964830- EC Number
- 256-642-9
- Nikkaji
- J31.168E
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Boiling point
- 130 °C · 130 °C(Press: 4 Torr)
- Density
- 0.992 · 0.992±0.06 g/cm3(Predicted)
- pka
- 9.06 · 9.06±0.28(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
6 records
Compound notes
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