methyl 3-(5-formylfuran-2-yl)thiophene-2-carboxylate

• ChemBase ID: 42306
• Molecular Formular: C11H8O4S
• Molecular Mass: 236.24382
• Monoisotopic Mass: 236.01432974
• SMILES: c1(c(C(=O)OC)scc1)c1oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1ccsc1C(=O)OC
• InChI: InChI=1S/C11H8O4S/c1-14-11(13)10-8(4-5-16-10)9-3-2-7(6-12)15-9/h2-6H,1H3
• InChIKey: RZYUUAQLLIBFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-formylfuran-2-yl)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(5-formylfuran-2-yl)thiophene-2-carboxylate
• Synonyms: Methyl 3-(5-formyl-2-furyl)-2-thiophenecarboxylate; methyl 3-(5-formylfuran-2-yl)thiophene-2-carboxylate; methyl 3-(5-formyl-2-furyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 255828-29-6
• MDL Number: MFCD00052169
• PubChem SID: 162047069
• PubChem CID: 2797068

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2295797
• LogD (pH = 7.4): 2.2295797
• Log P: 2.2295797
• Molar Refractivity: 58.9618 cm^3
• Polarizability: 23.194773 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C; 118 - 119 °C; 118-119°C
• Hydrophobicity(logP): 2.464

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%