Basic information
- CAS
5097-99-4- Standard SMILES
CCN(CC)C(C#N)c1ccccc1- InChIKey
MNUHBMWEFILMEW-UHFFFAOYSA-N- Molecular formula
- C12H16N2
- Average molar mass
- 188.27 g/mol
- Monoisotopic mass
- 188.13134852
Names & identifiers
- Preferred name
- alpha-(Diethylamino)benzeneacetonitrile
- IUPAC
- 2-(diethylamino)-2-phenylacetonitrile
- English name
- Phenyl(diethylamino)acetonitrile
- Molecular formula
- C12H16N2
- Molecular weight
- 188.27
Names & synonyms
5097-99-4alpha-(Diethylamino)benzeneacetonitrileRefChem:10764322-(diethylamino)-2-phenylacetonitrileDiethylaminophenylacetonitrile(diethylamino)(phenyl)acetonitrileMFCD01673030BRN 20993462-(diethylamino)-2-phenyl-acetonitrileACETONITRILE, (DIETHYLAMINO)PHENYL-Benzeneacetonitrile, .alpha.-(diethylamino)-4-14-00-01322 (Beilstein Handbook Reference)
Show more names
Phenyl(diethylamino)acetonitrileα-(Diethylamino)benzeneacetonitrileBenzeneacetonitrile, α-(diethylamino)-alpha-(Diethylamino)phenylacetonitrile
DTXSID80874327ALBB-031741AKOS009986397CS-10052CS-0364786H45892
Database identifiers
- CAS
5097-99-4- PubChem CID
- 21177
- DTXSID
DTXSID80874327- Nikkaji
- J55.001I
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 194
Physicochemical properties
- Boiling point
- 122 · 122-124 °C(Press: 9 Torr)
- Density
- 0.992 · 0.992±0.06 g/cm3(Predicted)
- pka
- 5.75 · 5.75±0.25(Predicted)
- HS Code
- 2926907090 · 2926907090
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
- hs_code
- 2926907090
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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