1-{naphtho[2,1-b]furan-2-yl}ethan-1-one

• ChemBase ID: 41704
• Molecular Formular: C14H10O2
• Molecular Mass: 210.228
• Monoisotopic Mass: 210.06807956
• SMILES: c1(cc2c(o1)ccc1c2cccc1)C(=O)C
• Canonical SMILES: CC(=O)c1oc2c(c1)c1ccccc1cc2
• InChI: InChI=1S/C14H10O2/c1-9(15)14-8-12-11-5-3-2-4-10(11)6-7-13(12)16-14/h2-8H,1H3
• InChIKey: BMUUDDPHMDJYQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{naphtho[2,1-b]furan-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{naphtho[2,1-b]furan-2-yl}ethanone
• Synonyms: 1-Naphtho[2,1-b]furan-2-yl-1-ethanone; 1-naphtho[2,1-b]furan-2-ylethanone

Database IDs

• CAS Number: 49841-22-7
• MDL Number: MFCD03012944
• PubChem SID: 162046467
• PubChem CID: 1480566

CALCULATED PROPERTIES

• Acid pKa: 14.230515
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5994947
• LogD (pH = 7.4): 2.5994945
• Log P: 2.5994947
• Molar Refractivity: 61.6296 cm^3
• Polarizability: 26.06382 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 105 °C
• Hydrophobicity(logP): 3.315

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%