1,3-diethyl 2-{[3-(bromomethyl)thiophen-2-yl]methylidene}propanedioate

• ChemBase ID: 41801
• Molecular Formular: C13H15BrO4S
• Molecular Mass: 347.2248
• Monoisotopic Mass: 345.98744196
• SMILES: C(=Cc1c(ccs1)CBr)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=Cc1sccc1CBr)C(=O)OCC
• InChI: InChI=1S/C13H15BrO4S/c1-3-17-12(15)10(13(16)18-4-2)7-11-9(8-14)5-6-19-11/h5-7H,3-4,8H2,1-2H3
• InChIKey: ADBJZPBDGYLFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[3-(bromomethyl)thiophen-2-yl]methylidene}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[3-(bromomethyl)thiophen-2-yl]methylidene}propanedioate
• Synonyms: Diethyl 2-{[3-(bromomethyl)-2-thienyl]-methylene}malonate; diethyl 2-{[3-(bromomethyl)-2-thienyl]methylene}malonate

Database IDs

• CAS Number: 104085-30-5
• MDL Number: MFCD00180836
• PubChem SID: 162046564
• PubChem CID: 2764115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8810189
• LogD (pH = 7.4): 3.8810189
• Log P: 3.8810189
• Molar Refractivity: 77.9099 cm^3
• Polarizability: 29.786642 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62 °C; 60-62°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%