1H,2H-naphtho[2,1-b]furan-2-one

• ChemBase ID: 43197
• Molecular Formular: C12H8O2
• Molecular Mass: 184.19072
• Monoisotopic Mass: 184.0524295
• SMILES: c12c(OC(=O)C2)ccc2c1cccc2
• Canonical SMILES: O=C1Oc2c(C1)c1ccccc1cc2
• InChI: InChI=1S/C12H8O2/c13-12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-6H,7H2
• InChIKey: KVLORZFYGDNPIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H-naphtho[2,1-b]furan-2-one
• IUPAC Traditional name: naphtho[2,1-b]furan-2(1)H-one
• Synonyms: 1,2-Dihydro-2-oxonaphtho[2,1-b]furan; Naphtho[2,1-b]furan-2(1H)-one

Database IDs

• CAS Number: 4352-63-0
• MDL Number: MFCD08443985
• PubChem SID: 162047960
• PubChem CID: 78055

CALCULATED PROPERTIES

• Acid pKa: 10.851831
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4310756
• LogD (pH = 7.4): 2.4309242
• Log P: 2.4310775
• Molar Refractivity: 52.3045 cm^3
• Polarizability: 21.554964 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%