ethyl N-(2-cyanoacetyl)carbamate

• ChemBase ID: 39964
• Molecular Formular: C6H8N2O3
• Molecular Mass: 156.13932
• Monoisotopic Mass: 156.05349213
• SMILES: N(C(=O)OCC)C(=O)CC#N
• Canonical SMILES: CCOC(=O)NC(=O)CC#N
• InChI: InChI=1S/C6H8N2O3/c1-2-11-6(10)8-5(9)3-4-7/h2-3H2,1H3,(H,8,9,10)
• InChIKey: HSOGVWWWGVFXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(2-cyanoacetyl)carbamate
• IUPAC Traditional name: ethyl N-(2-cyanoacetyl)carbamate
• Synonyms: Ethyl N-(2-cyanoacetyl)carbamate; Ethyl (2-cyanoacetyl)carbaMate; Ethyl 2-cyanoacetylcarbamate; Ethyl cyanoacetylcarbamate; N-Cyanoacetylurethane; 氰基乙酰氨基甲酸乙酯; N-氰基乙酰尿烷

Database IDs

• CAS Number: 6629-04-5
• EC Number: 229-615-4
• MDL Number: MFCD00001937
• PubChem SID: 161003271; 24893115
• PubChem CID: 23112

CALCULATED PROPERTIES

• Acid pKa: 4.732802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.92310363
• LogD (pH = 7.4): -1.9848217
• Log P: -0.11540362
• Molar Refractivity: 35.7274 cm^3
• Polarizability: 13.76125 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169 °C(lit.); 167-169°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: EZ3480000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%; 98%
• Linear Formula: NCCH2CONHCO2C2H5

DETAILS

Sigma Aldrich - C89005

Packaging
25, 100 g in glass bottle