ethyl 2-cyano-2-[(2Z)-1,3-dioxolan-2-ylidene]acetate

• ChemBase ID: 39962
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: C(=C1OCCO1)(C(=O)OCC)C#N
• Canonical SMILES: CCOC(=O)C(=C1OCCO1)C#N
• InChI: InChI=1S/C8H9NO4/c1-2-11-7(10)6(5-9)8-12-3-4-13-8/h2-4H2,1H3
• InChIKey: UNOJLHONQPUKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-[(2Z)-1,3-dioxolan-2-ylidene]acetate
• IUPAC Traditional name: ethyl 2-cyano-2-[(2Z)-1,3-dioxolan-2-ylidene]acetate
• Synonyms: Ethyl 2-cyano-2-(1,3-dioxolan-2-yliden)acetate

Database IDs

• CAS Number: 121020-70-0
• MDL Number: MFCD00172357
• PubChem SID: 161003269
• PubChem CID: 2766691

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8226402
• LogD (pH = 7.4): 0.8226402
• Log P: 0.8226402
• Molar Refractivity: 52.6523 cm^3
• Polarizability: 16.62669 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 140 °C; 139-140°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%