methyl (2E)-2-phenyl-3-(thiophen-2-yl)prop-2-enoate

• ChemBase ID: 42142
• Molecular Formular: C14H12O2S
• Molecular Mass: 244.30888
• Monoisotopic Mass: 244.05580062
• SMILES: C(=C\c1sccc1)(/C(=O)OC)\c1ccccc1
• Canonical SMILES: COC(=O)/C(=C/c1cccs1)/c1ccccc1
• InChI: InChI=1S/C14H12O2S/c1-16-14(15)13(10-12-8-5-9-17-12)11-6-3-2-4-7-11/h2-10H,1H3/b13-10+
• InChIKey: WFKFCKVQAHHJOW-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-2-phenyl-3-(thiophen-2-yl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-2-phenyl-3-(thiophen-2-yl)prop-2-enoate
• Synonyms: Methyl 2-phenyl-3-(2-thienyl)acrylate

Database IDs

• CAS Number: 30302-64-8
• MDL Number: MFCD03001283
• PubChem SID: 162046905
• PubChem CID: 5706854

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.096283
• LogD (pH = 7.4): 4.096283
• Log P: 4.096283
• Molar Refractivity: 69.171 cm^3
• Polarizability: 26.598652 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83 °C; 81-83°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%