2-[(ethylcarbamoyl)amino]-2-oxoethanecarbonimidoyl cyanide

• ChemBase ID: 158247
• Molecular Formular: C7H10N4O3
• Molecular Mass: 198.1793
• Monoisotopic Mass: 198.0752902
• SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
• Canonical SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
• InChI: InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)
• InChIKey: XERJKGMBORTKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(ethylcarbamoyl)amino]-2-oxoethanecarbonimidoyl cyanide
• IUPAC Traditional name: 2-[(ethylcarbamoyl)amino]-2-oxoethanecarbonimidoyl cyanide
• Synonyms: 1-(2-Cyano-2-methoxyiminoacetyl)-3-ethylurea; Cymoxanil; 1-(2-氰基-2-甲氧基亚氨基乙酰基)-3-乙基脲; 霜脲氰

Database IDs

• CAS Number: 57966-95-7
• EC Number: 261-043-0
• MDL Number: MFCD00137381
• Beilstein Number: 2214018
• PubChem SID: 24899107; 162252383; 24861140
• PubChem CID: 5364079

CALCULATED PROPERTIES

• Acid pKa: 7.385166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.06057194
• LogD (pH = 7.4): -0.23728725
• Log P: 0.06612832
• Molar Refractivity: 46.778 cm^3
• Polarizability: 17.505367 Å^3
• Polar Surface Area: 103.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: AB5957000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C7H10N4O3

DETAILS

Sigma Aldrich - 34326

Legal Information
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