(E)-(ethyl cyano(hydroxyimino)formate)

• ChemBase ID: 86073
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: O(C(=O)/C(=N/O)/C#N)CC
• Canonical SMILES: CCOC(=O)/C(=N/O)/C#N
• InChI: InChI=1S/C5H6N2O3/c1-2-10-5(8)4(3-6)7-9/h9H,2H2,1H3
• InChIKey: LCFXLZAXGXOXAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(ethyl cyano(hydroxyimino)formate); ethyl cyano(hydroxyimino)formate
• IUPAC Traditional name: (E)-(ethyl cyano(hydroxyimino)formate); ethyl cyano(hydroxyimino)formate
• Synonyms: Ethyl cyanoglyoxylate-2-oxime; ETHYL ISONITROSOCYANOACETATE; OxymaPure®; Ethyl cyano(hydroxyimino)acetate; Ethyl cyanoglyoxalate-2-oxime; Ethyl isonitrosocyanoacetate; Ethyl (hydroxyimino)cyanoacetate; Ethyl cyanoglyoxalate 2-oxime; Ethyl cyano(isonitroso)acetate; Oxyma; Ethyl cyano(hydroxyimino)acetate; Ethyl oximinocyanoacetate; Isonitrosocyanoacetic acid ethyl ester; Ethyl isonitrosocyanoacetate; 异亚硝基氰基乙酸乙酯; 氰基(羟基亚氨基)乙酸乙酯; 氰基乙醛酸乙酯-2-肟; 肟基氰乙酸乙酯; 2-肟氰乙酸乙酯; 异亚硝基氰基乙酸乙酯

Database IDs

• CAS Number: 3849-21-6
• EC Number: 223-351-3
• MDL Number: MFCD00000625; MFCD00002112
• Beilstein Number: 774783
• PubChem SID: 162073189; 24879321; 24853975
• PubChem CID: 6400537

CALCULATED PROPERTIES

• Acid pKa: 1.1256621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3764875
• LogD (pH = 7.4): -1.3807454
• Log P: 0.99559873
• Molar Refractivity: 32.1033 cm^3
• Polarizability: 12.145951 Å^3
• Polar Surface Area: 82.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-132°C; 127-132°C; 130-132 °C; 130-132 °C(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T); 97%
• Grade: purum
• Linear Formula: NCC(=NOH)CO2C2H5

DETAILS

MP Biomedicals - 05213159

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 233412

Packaging
50, 250 g in glass bottle
Legal Information
OxymaPure is a registered trademark of Luxembourg Bio Technologies Ltd.