3-(Ethylphenylamino)propanenitrile
Basic information
- CAS
148-87-8- Standard SMILES
CCN(CCC#N)c1ccccc1- InChIKey
WYRNRZQRKCXPLA-UHFFFAOYSA-N- Molecular formula
- C11H14N2
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.11569846
Overview
prodrug of 2-phenylethylamine
Names & identifiers
- Preferred name
- 3-(Ethylphenylamino)propanenitrile
- IUPAC
- 3-(N-ethylanilino)propanenitrile
- English name
- 3-Ethylanilinopropiononitrile
- Molecular formula
- C11H14N2
- Molecular weight
- 174.24
Names & synonyms
148-87-8N-(2-Cyanoethyl)-N-ethylanilinePropanenitrile, 3-(ethylphenylamino)-N-Ethyl-N-(2-cyanoethyl)aniline3-(Ethylphenylamino)propionitrile3-(Ethylphenylamino)propanenitrile3-(N-Ethylanilino)propionitrileANILINE, N-ETHYL-N-(2-CYANOETHYL)-N-(2-Cyanoethyl)-2-phenylethylamineN-beta-Cyanoethyl-N-ethylaminobenzene465EKH3OG1NSC-81243
Show more names
3-Ethylanilinopropio3-anilinopentanenitrile(2-cyanoethyl)ethylanilineN-CYANOETHYL-N-ETHYLANILINEN-ETHYL-N-CYANOETHYLANILINEN-Ethyl-N-2-kyanethylanilinN-CYANOETHYL-N'-ETHYLANILINEN-ETHYLCYANO-N'-ETHYLANILINE
CEPEARefChem:825287205-728-43-(Ethyl(phenyl)amino)propanenitrile3-[ethyl(phenyl)amino]propanenitrilePropionitrile, 3-(N-ethylanilino)-3-(N-Ethylanilino)propiononitrile3-(N-ethylanilino)propanenitrile
Database identifiers
- CAS
148-87-8- PubChem CID
- 8995
- DTXSID
DTXSID4044587- ChEMBL
CHEMBL3183872- UNII
- 465EKH3OG1
- EC Number
- 205-728-4
- Nikkaji
- J33.835D
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 174
Experimental & physicochemical properties
Collision Cross Section138.5 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID4044587]
Physicochemical properties
- Boiling point
- 137 · 137-140°C 4mm
- Density
- 1 · 1,03 g/cm3
- refractive index
- 1.621 · 1.6210 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 5.27 · 5.27±0.50(Predicted)
- form
- clear liquid
- color
- Colorless to Yellow
- Specific Gravity
- 1.03 · 1.03
- InChI
- InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3
- InChIKey
- WYRNRZQRKCXPLA-UHFFFAOYSA-N
- SMILES
- C(#N)CCN(CC)C1=CC=CC=C1
- CAS DataBase Reference
- 148 · 148-87-8(CAS DataBase Reference)
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
H312 (97.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Propanenitrile, 3-(ethylphenylamino)-
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- tsca
- TSCA listed
- rtecs
- BY0100000
- hs_code
- 2926.90.4801
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPropanenitrile, 3-(ethylphenylamino)-: ACTIVE
Applications
Uses3-(Ethylphenylamino)propanenitrile is a reagent used in the synthesis of mono-azo dyes for nylon and polyester fibers. Plastics. Used in the synthesis of Disperse Orange 37 (D493490).
Uses3-Ethylanilinopropiononitrile is a reagent used in the synthesis of mono-azo dyes for nylon and polyester fibers. 3-Ethylanilinopropiononitrile can be used in the synthesis of Disperse Orange 37 (D493490).
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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