ethyl 1-benzothiophene-7-carboxylate

• ChemBase ID: 53307
• Molecular Formular: C11H10O2S
• Molecular Mass: 206.2609
• Monoisotopic Mass: 206.04015056
• SMILES: c1cc(c2c(c1)ccs2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc2c1scc2
• InChI: InChI=1S/C11H10O2S/c1-2-13-11(12)9-5-3-4-8-6-7-14-10(8)9/h3-7H,2H2,1H3
• InChIKey: KVTZSCYPOQMXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzothiophene-7-carboxylate
• IUPAC Traditional name: ethyl 1-benzothiophene-7-carboxylate
• Synonyms: Ethyl benzo[b]thiophene-7-carboxylate

Database IDs

• CAS Number: 959632-57-6
• MDL Number: MFCD12756033
• PubChem SID: 162058070
• PubChem CID: 49758023

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2095556
• LogD (pH = 7.4): 3.2095556
• Log P: 3.2095556
• Molar Refractivity: 56.172 cm^3
• Polarizability: 22.761078 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%