CAS 75358-90-6 Ethyl 2-cyanopyridine-3-carboxylate (HCID 12747366)

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Basic information

CAS: 75358-90-6
Standard SMILES: CCOC(=O)c1cccnc1C#N
InChIKey: KOAWFXMHARNHJY-UHFFFAOYSA-N
Molecular formula: C9H8N2O2
Average molar mass: 176.17 g/mol
Monoisotopic mass: 176.0585775

Names & identifiers

Preferred name: Ethyl 2-cyanopyridine-3-carboxylate
IUPAC: ethyl 2-cyanopyridine-3-carboxylate
English name: Ethyl 2-cyanopyridine-3-carboxylate
Molecular formula: C9H8N2O2
Molecular weight: 176.17

Names & synonyms

75358-90-6Ethyl 2-cyanopyridine-3-carboxylateDTXSID60508779RefChem:342772DTXCID70459586Ethyl 2-cyanonicotinateMFCD07368152ethyl 2-cyano-3-pyridinecarboxylate3-Pyridinecarboxylic acid, 2-cyano-, ethyl ester2-Cyano-nicotinic acid ethyl esterAB31816DS-14307

Show more names

Ethyl 2-cyanonicotinate 97+%Ethyl 2-cyanopyridine-3-carboxylate 97%3-(Ethoxycarbonyl)-2-pyridinecarbonitrile2-cyano-3-pyridinecarboxylic acid ethyl ester2-Cyanopyridine-3-carboxylic acid ethyl ester

Ethyl 2-cyanopyridine-3-carboxylate, 97%C76409FT-0693305orb3029662SCHEMBL2800784KOAWFXMHARNHJY-UHFFFAOYSA-NFr213026AKOS006285064

Database identifiers

CAS: 75358-90-6
PubChem CID: 12747366
DTXSID: DTXSID60508779
EC Number: 806-130-1

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 63 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 35 · 35-40°C
Boiling point: 185 · 185-195 °C(Press: 12 Torr)
Density: 1.21 · 1.21
storage temp.: 2 · 2-8°C
pka: -2.25 · -2.25±0.10(Predicted)
form: solid
Appearance: Off-white to light yellow Solid
InChI: 1S/C9H8N2O2/c1-2-13-9(12)7-4-3-5-11-8(7)6-10/h3-5H,2H2,1H3
InChIKey: KOAWFXMHARNHJY-UHFFFAOYSA-N
SMILES: CCOC(C1=C(C#N)N=CC=C1)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；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.