CAS 3849-21-6 Ethyl 2-cyano-2-(hydroxyimino)acetate (HCID 6399078)

Overview

structure in first source

Names & identifiers

Preferred name: Ethyl 2-cyano-2-(hydroxyimino)acetate
IUPAC: ethyl 2-cyano-2-hydroxyiminoacetate
English name: oxyma
Molecular formula: C5H6N2O3
Molecular weight: 142.11

Names & synonyms

3849-21-6Ethyl 2-cyano-2-(hydroxyimino)acetateDTXSID40959361RefChem:594310DTXCID001387241Ethyl cyanoglyoxylate-2-oximeethyl 2-cyano-2-hydroxyiminoacetateethyl (2E)-cyano(hydroxyimino)acetateOxyma Pure®ethyl 2-cyano-2-hydroxyimino-acetateETHYL(HYDROXYIMINO)CYANOACETATEOXYMA PURE

Show more names

OxiMaETHYL (HYDROXYIMINO)CYANOACETATEethyl (2E)-2-cyano-2-hydroxyimino-acetateOxima PureOxyma Pure NovabiochemETHYL ISONITROSOCYANOACETATEETHYL CYANOGLYOXALATE-2-OXIMECyano-hydroxyiMino-acetic acid ethyl ester (OxyMa)oxyma

ethyl hydroxyiminocyanoacetateethyl alpha-oximinocyanoacetateSCHEMBL498412ethyl 2-hydroxyiminocyanoacetateSCHEMBL1666567ethyl 2-cyanoglyoxylate-2-oximeethyl 2-hydroxyimino-cyanoacetateOXY-1050-PI

Database identifiers

CAS: 3849-21-6
PubChem CID: 6399078
DTXSID: DTXSID40959361
EC Number: 223-351-3

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 82.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 200

Physicochemical properties

Melting point: 130 · 130-132 °C (lit.)
Boiling point: 259.65 °C · 259.65°C (rough estimate)
Density: 1.4801 · 1.4801 (rough estimate)
refractive index: 1.509 · 1.5090 (estimate)
storage temp.: 2 °C · Store at +2°C to +8°C.
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 6.18 · 6.18±0.10(Predicted)
color: Off-White
BRN: 774783 · 774783
Major Application: peptide synthesis
InChI: InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3
InChIKey: LCFXLZAXGXOXAP-QPJJXVBHSA-N
SMILES: C(OCC)(=O)C(C#N)=NO
CAS DataBase Reference: 3849 · 3849-21-6(CAS DataBase Reference)
FDA UNII: 2 PHR89MH6P · 2PHR89MH6P
UNSPSC Code: 12352126 · 12352126
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301
Precautionary statements: 264 · P264-P270-P301+P310a-P321-P405-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22
Safety Statements: 22 · 22-24/25-36/37
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
F: 10 · 10
Hazard Note: Irritant
HS Code: 2928 · 2928 00 90
HazardClass: 6.1 · 6.1
PackingGroup: III
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 7.1% (2 of 28) of reports.

Warning

H302 (85.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 28 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 11-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/19974

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)

Safety data

F: 10
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
ridadr: 3276
hs_code: 2928 00 90
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS06
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-24/25-36/37
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H301
REACH Registrations: Active
Precautionary statements: P264-P270-P301+P310a-P321-P405-P501a

Chemistry & industry

Applications

UsesA non-explosive alternative to HOBt.

UsesThis product is a non-explosive alternative to HOBt or HOAt, and allows high peptide coupling rates at low racemization when applied in combination with carbodiimides.