ethyl 2-cyano-3-(thiophen-2-yl)prop-2-enoate

• ChemBase ID: 40922
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: s1c(ccc1)/C=C(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C/c1cccs1)/C#N
• InChI: InChI=1S/C10H9NO2S/c1-2-13-10(12)8(7-11)6-9-4-3-5-14-9/h3-6H,2H2,1H3/b8-6+
• InChIKey: RULXBTAXOUSEDI-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-(thiophen-2-yl)prop-2-enoate; ethyl (2E)-2-cyano-3-(thiophen-2-yl)prop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-(thiophen-2-yl)prop-2-enoate; ethyl (2E)-2-cyano-3-(thiophen-2-yl)prop-2-enoate
• Synonyms: Ethyl 2-cyano-3-(thien-2-yl)acrylate; Ethyl 2-cyano-3-(2-thienyl)acrylate

Database IDs

• CAS Number: 31330-51-5
• MDL Number: MFCD00039684
• PubChem SID: 162045685
• PubChem CID: 696310

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5968616
• LogD (pH = 7.4): 2.5968616
• Log P: 2.5968616
• Molar Refractivity: 54.5211 cm^3
• Polarizability: 20.503496 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 82 °C; 79-82°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%