CAS 1558-81-2 Ethyl 1-cyanocyclopropanecarboxylate (HCID 380810)

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Basic information

CAS: 1558-81-2
Standard SMILES: CCOC(=O)C1(C#N)CC1
InChIKey: FDZLCIITHLSEQK-UHFFFAOYSA-N
Molecular formula: C7H9NO2
Average molar mass: 139.15 g/mol
Monoisotopic mass: 139.06332853

Names & identifiers

Preferred name: Ethyl 1-cyanocyclopropanecarboxylate
IUPAC: ethyl 1-cyanocyclopropane-1-carboxylate
English name: Ethyl 1-cyanocyclopropanecarboxylate
Molecular formula: C7H9NO2
Molecular weight: 139.15

Names & synonyms

Ethyl 1-cyanocyclopropanecarboxylate1558-81-2DTXSID20327564RefChem:342037DTXCID90278675670-511-7Ethyl 1-cyano-1-cyclopropanecarboxylateethyl 1-cyanocyclopropane-1-carboxylateCyclopropanecarboxylic acid, 1-cyano-, ethyl esterMFCD000401591-cyano-cyclopropanecarboxylic acid ethyl esterNSC666530

Show more names

Ethyl 1-cyacyclopropanecarboxylateethyl 1-cyanocyclopropane-1-carboxylEthyl 1-cyanocyclopropan-carboxylateEthyl 1-cyanocyclopropanecarboxylate 96%1-cyano-2-ethyl-1-cyclopropanecarboxylateEthyl 1-cyano-1-cyclopropanecarboxylate 96%1-CYANO-CYCLOPROPANECARBOXYLIC ACIDETHYL ESTER

SCHEMBL102472CHEMBL391375FDZLCIITHLSEQK-UHFFFAOYSA-NALBB-015985CS-M0595AKOS005175284Ethyl1-cyano-1-cyclopropanecarboxylateEthyl1-cyanocyclopropane-1-carboxylate

Database identifiers

CAS: 1558-81-2
PubChem CID: 380810
DTXSID: DTXSID20327564
ChEMBL: CHEMBL391375
EC Number: 670-511-7
Nikkaji: J1.386.227C

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 50.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 197

Physicochemical properties

Boiling point: 217 °C · 217 °C (lit.)
Density: 1.077 g/mL · 1.077 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.445(lit.)
Flash point: 211 °F · 211 °F
storage temp.: Sealed in dry,Room Temperature
form: liquid
color: colorless
InChI: InChI=1S/C7H9NO2/c1-2-10-6(9)7(5-8)3-4-7/h2-4H2,1H3
InChIKey: FDZLCIITHLSEQK-UHFFFAOYSA-N
SMILES: C1(C#N)(C(OCC)=O)CC1
CAS DataBase Reference: 1558 · 1558-81-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335

Safety & regulation

Safety data

PPE: Eyeshields, Gloves
wgk: 3
tsca: No
hs_code: 2926907090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-37
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280-P305+P351+P338-P304+P340-P405-P501A

Chemistry & industry

Applications

UsesEthyl 1-cyano-1-cyclopropanecarboxylate may be used as a monomer in the preparation of poly(ethyl trimethylene-1-cyano-1-carboxylate)s.

General DescriptionEthyl 1-cyano-1-cyclopropanecarboxylate (ethyl 1-cyanocyclopropanecarboxylate) is an alkyl 1-cyanocyclopanecarboxylate. It can be prepared by reacting ethyl cyanoacetate, 1,2-dibromoethane, potassium carbonate and DMSO.