CAS 21539-47-9 3-(Ethylamino)propionitrile (HCID 248961)

Substructure search Find similar structures

Basic information

CAS: 21539-47-9
Standard SMILES: CCNCCC#N
InChIKey: RUVUQOOKKGVDNN-UHFFFAOYSA-N
Molecular formula: C5H10N2
Average molar mass: 98.15 g/mol
Monoisotopic mass: 98.08439833

Names & identifiers

Preferred name: 3-(Ethylamino)propionitrile
IUPAC: 3-(ethylamino)propanenitrile
English name: 3-(Ethylamino)propionitrile
Molecular formula: C5H10N2
Molecular weight: 98.15

Names & synonyms

21539-47-93-(Ethylamino)propionitrileRefChem:495179626-039-93-(Ethylamino)propanenitrileN-(2-Cyanoethyl)-N-ethylaminePropanenitrile, 3-(ethylamino)-N-Ethyl-beta-alaninenitrilePropionitrile, 3-(ethylamino)-MFCD00087227NSC-66681N-Ethyl-2-cyanoethylamine

Show more names

TIMTEC-BB SBB006528β-ethylaminopropionitrile2-cyanoethyl(ethyl)ammoniumN-Ethyl-beta-alaninenitrile,98%

3-(ethylamino)-propionitrile3-(Ethylamino);propanenitrile68N54X8FLF3-(Ethylamino)propanenitrile; 3-(Ethylamino)propionitrile; N-Ethyl-2-cyanoethylamine; NSC 66681NSC66681Amifostine Impurity 243-EthylaminopropionitrileN-Ethyl-B-alaninenitrile

Database identifiers

CAS: 21539-47-9
PubChem CID: 248961
DTXSID: DTXSID50290111
UNII: 68N54X8FLF
EC Number: 626-039-9
Nikkaji: J144.442E

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 35.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 7
Formal charge: 0
Complexity: 69

Physicochemical properties

Boiling point: 190 °C · 190 °C (lit.)
Density: 0.883 g/mL · 0.883 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.433(lit.)
Flash point: 172 °F · 172 °F
storage temp.: 2 · 2-8°C(protect from light)
solubility: soluble in Dichloromethane, Diethyl Ether
form: Liquid
color: Clear
InChI: 1S/C5H10N2/c1-2-7-5-3-4-6/h7H,2-3,5H2,1H3
InChIKey: RUVUQOOKKGVDNN-UHFFFAOYSA-N
SMILES: CCNCCC#N
FDA UNII: 68 N54X8FLF · 68N54X8FLF
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H332

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Corr. 1B (100%)；Acute Tox. 4 (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3267 8/PG 3
hs_code: 29269095
risk_code: 20/21/22-34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C,Xi,Xn
safety_code: 26-27-36/37/39-45-36/37
hazard_class: IRRITANT

Chemistry & industry

Applications · 3 items

Uses3-(Ethylamino)propionitrile is a reactant used in the preparation of heteroaryl-substituted bis-trifluoromethyl carbinols and trifluoroacetophenone derivatives malonyl-CoA decarboxylase (MCD) inhibi tors.

Uses3-(Ethylamino)propionitrile was used in the synthesis of 3-[ethyl- (2-naphthalen-1-yl-ethyl)-amino]-propionitrile by reacting with 1-(2-bromoethyl)naphthalene.

General Description3-(Ethylamino)propionitrile (β-ethylaminopropionitrile) is an aminonitrile. It has been reported to be synthesized by reacting ethylamine with equimolar acrylonitrile.