ethyl 1H,2H-naphtho[2,1-b]furan-2-carboxylate

• ChemBase ID: 40524
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: c12c(OC(C1)C(=O)OCC)ccc1c2cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1)c1ccccc1cc2
• InChI: InChI=1S/C15H14O3/c1-2-17-15(16)14-9-12-11-6-4-3-5-10(11)7-8-13(12)18-14/h3-8,14H,2,9H2,1H3
• InChIKey: CBMTXLJYTRWJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1H,2H-naphtho[2,1-b]furan-2-carboxylate
• IUPAC Traditional name: ethyl 1H,2H-naphtho[2,1-b]furan-2-carboxylate
• Synonyms: Ethyl 1,2-dihydronaphtho[2,1-b]furan-2-carboxylate

Database IDs

• CAS Number: 62019-34-5
• MDL Number: MFCD03001249
• PubChem SID: 162045287
• PubChem CID: 2763532

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0375814
• LogD (pH = 7.4): 3.0375814
• Log P: 3.0375814
• Molar Refractivity: 67.6286 cm^3
• Polarizability: 27.757338 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%