methyl 4-bromo-5-formylthiophene-2-carboxylate

• ChemBase ID: 43109
• Molecular Formular: C7H5BrO3S
• Molecular Mass: 249.0818
• Monoisotopic Mass: 247.91427702
• SMILES: c1(sc(c(c1)Br)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c(s1)C=O)Br
• InChI: InChI=1S/C7H5BrO3S/c1-11-7(10)5-2-4(8)6(3-9)12-5/h2-3H,1H3
• InChIKey: ICGKCURLFHIUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-5-formylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-5-formylthiophene-2-carboxylate
• Synonyms: Methyl 4-bromo-5-formyl-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD11100203
• PubChem SID: 162047872
• PubChem CID: 19261560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5032985
• LogD (pH = 7.4): 2.5032985
• Log P: 2.5032985
• Molar Refractivity: 48.9641 cm^3
• Polarizability: 18.50102 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97 °C; 95-97°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%