ethyl (2E)-2-cyano-3-ethoxybut-2-enoate

• ChemBase ID: 296423
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: CCO/C(=C(\C#N)/C(=O)OCC)/C
• Canonical SMILES: CCO/C(=C(/C(=O)OCC)\C#N)/C
• InChI: InChI=1S/C9H13NO3/c1-4-12-7(3)8(6-10)9(11)13-5-2/h4-5H2,1-3H3/b8-7+
• InChIKey: YKXFOGAYPIPTKF-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-ethoxybut-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-ethoxybut-2-enoate
• Synonyms: (E)-2-Cyano-3-ethoxycrotonic acid ethyl ester; Ethyl (E)-2-cyano-3-ethoxy-2-butenoate; Ethyl (E)-2-cyano-3-ethoxycrotonate; (E)-2-氰基-3-乙氧基巴豆酸乙酯

Database IDs

• CAS Number: 932750-29-3
• MDL Number: MFCD01743485
• PubChem SID: 180681954
• PubChem CID: 6387109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0324035
• LogD (pH = 7.4): 1.0324035
• Log P: 1.0324035
• Molar Refractivity: 49.1593 cm^3
• Polarizability: 18.406845 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%