ethyl 2-cyano-3-ethoxyprop-2-enoate

• ChemBase ID: 69578
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C(=O)(/C(=C/OCC)/C#N)OCC
• Canonical SMILES: CCO/C=C(/C(=O)OCC)\C#N
• InChI: InChI=1S/C8H11NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-4H2,1-2H3/b7-6+
• InChIKey: KTMGNAIGXYODKQ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-ethoxyprop-2-enoate; ethyl (2E)-2-cyano-3-ethoxyprop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-ethoxyprop-2-enoate; ethyl (2E)-2-cyano-3-ethoxyprop-2-enoate
• Synonyms: Ethyl 2-cyano-3-ethoxyprop-2-enoate; Ethyl (ethoxymethylene)cyanoacetate; Ethyl 2-cyano-3-ethoxyacrylate; Ethyl 2-cyano-3-ethoxyacrylate; Ethyl (ethoxymethylene)cyanoacetate; (E)-Ethyl 2-cyano-3-ethoxyacrylate; Ethyl 2-cyano-3-ethoxyacrylate; Ethyl (ethoxymethylene)cyanoacetate; 乙氧甲叉氰乙酸乙酯; 2-氰基-3-乙氧基丙烯酸乙酯; (乙氧亚甲基)氰乙酸乙酯

Database IDs

• CAS Number: 94-05-3; 42466-67-1
• EC Number: 202-299-5
• MDL Number: MFCD00009136
• Beilstein Number: 878814
• PubChem SID: 24894485; 24845376; 162035304
• PubChem CID: 1715183

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9600641
• LogD (pH = 7.4): 0.9600641
• Log P: 0.9600641
• Molar Refractivity: 43.3402 cm^3
• Polarizability: 16.579138 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-52°C; 47-52°C; 49-51 °C(lit.); 49-52 °C
• Boiling Point: 190-191 °C/30 mmHg(lit.); 190-191°C/16mm; 190-191°C/30mm
• Flash Point: 130 °C; 130°C; 130°C(266°F); 266 °F

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN3439
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-36/37/38-42/43; 36/37/38
• Safety Statements: 22-26-36/37-45; 26
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H317-H335-H334; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P285-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: C2H5OCH=C(CN)COOC2H5

DETAILS

Sigma Aldrich - E28005

Packaging
25, 100 g in glass bottle