3-(Ethyl(4-formyl-3-methylphenyl)amino)propiononitrile
Basic information
- CAS
119-97-1- Standard SMILES
CCN(CCC#N)c1ccc(C=O)c(C)c1- InChIKey
VTXVKMVZEXXUIC-UHFFFAOYSA-N- Molecular formula
- C13H16N2O
- Average molar mass
- 216.28 g/mol
- Monoisotopic mass
- 216.12626314
Names & identifiers
- Preferred name
- 3-(Ethyl(4-formyl-3-methylphenyl)amino)propiononitrile
- IUPAC
- 3-(N-ethyl-4-formyl-3-methylanilino)propanenitrile
- English name
- 3-(Ethyl(4-formyl-3-methylphenyl)amino)propanenitrile
- Molecular formula
- C13H16N2O
- Molecular weight
- 216.28
Names & synonyms
3-(ethyl(4-formyl-3-methylphenyl)amino)propanenitrile3-[ethyl(4-formyl-3-methylphenyl)amino]propanenitrilePropanenitrile, 3-[ethyl(4-formyl-3-methylphenyl)amino]-EINECS 204-362-23-[ethyl(4-formyl-3-methylphenyl)amino]propiononitrileDTXSID3059503Propanenitrile, 3-(ethyl(4-formyl-3-methylphenyl)amino)-3-(Ethyl(4-formyl-3-methylphenyl)amino)propiononitrileRefChem:495167DTXCID8033481204-362-2119-97-1
Show more names
3-(Ethyl(4-formyl-3-2-METHYL-N-ETHYL-(2-CYANOETHYL)-4-AMINOBN-ETHYL-N-CYANOETHYL-4-AMINO-2-METHYL BENZALDEHYDE2-METHYL-4-(N-ETHYL-N-CYANOETHYL)AMINOBENZALDEHYDEN-ethyl-3-(4-formyl-3-methylanilino)propanenitrilium3-[ethyl(4-formyl-3-methylphenyl)amino]-propanenitril
2-Methyl-N-ethyl-N-(2-cyanoethyl)-4-aminobenzaldehyde3-(N-ethyl-4-formyl-3-methylanilino)propanenitrileMFCD026835092-methyl-4-[n-ethyl-n-(2-cyanoethyl)]aminobezaldehyde3-(N-ethyl-4-formyl-3-methyl-anilino)propanenitrile3-ethyl(4-formyl-3-methylphenyl)aminopropanenitrileSCHEMBL4379763AKOS000120786
Database identifiers
- CAS
119-97-1- PubChem CID
- 67078
- DTXSID
DTXSID3059503- EC Number
- 204-362-2
- Nikkaji
- J31.192H
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 268
Physicochemical properties
- Melting point
- 64 · 64-67 °C (lit.)
- Boiling point
- 418 · 418.0±40.0 °C(Predicted)
- Density
- 1.09 · 1.090±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 2.09 · 2.09±0.50(Predicted)
- InChI
- 1S/C13H16N2O/c1-3-15(8-4-7-14)13-6-5-12(10-16)11(2)9-13/h5-6,9-10H,3-4,8H2,1-2H3
- InChIKey
- VTXVKMVZEXXUIC-UHFFFAOYSA-N
- SMILES
- CCN(CCC#N)c1ccc(C=O)c(C)c1
- CAS DataBase Reference
- 119 · 119-97-1(CAS DataBase Reference)
- EPA Substance Registry System
- 3 · Propanenitrile, 3-[ethyl(4-formyl-3-methylphenyl)amino]- (119-97-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanenitrile, 3-[ethyl(4-formyl-3-methylphenyl)amino]-: ACTIVE
Applications
Uses2-Methyl-N-ethyl-N-(2-cyanoethyl)-4-aminobenzaldehyde may be used to synthesize 2,6-bis[2-methyl-4(N-ethyl-N-ethylacetonitrile)aniline]cyclohexanone and (1E,4E)-1,5-bis[2-methyl-4(N-ethyl-Nethylacetonitrile)aniline]-1,4-pentadiene-3-one.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…