methyl 4-bromo-3-methoxythiophene-2-carboxylate

• ChemBase ID: 91909
• Molecular Formular: C7H7BrO3S
• Molecular Mass: 251.09768
• Monoisotopic Mass: 249.92992708
• SMILES: s1cc(c(c1C(=O)OC)OC)Br
• Canonical SMILES: COC(=O)c1scc(c1OC)Br
• InChI: InChI=1S/C7H7BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2/h3H,1-2H3
• InChIKey: AAUKODCGPDBXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-methoxythiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-3-methoxythiophene-2-carboxylate
• Synonyms: 4-Bromo-3-methoxy-2-(methoxycarbonyl)thiophene; Methyl 4-bromo-3-methoxythiophene-2-carboxylate 98%; methyl 4-bromo-3-methoxythiophene-2-carboxylate

Database IDs

• CAS Number: 110545-67-0
• MDL Number: MFCD00173933
• PubChem SID: 162078607
• PubChem CID: 2736824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5006855
• LogD (pH = 7.4): 2.5006855
• Log P: 2.5006855
• Molar Refractivity: 49.0592 cm^3
• Polarizability: 19.07177 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 97%