1-(5-nitro-1-benzofuran-2-yl)ethan-1-one

• ChemBase ID: 9992
• Molecular Formular: C10H7NO4
• Molecular Mass: 205.16688
• Monoisotopic Mass: 205.03750771
• SMILES: c1(cc2c(o1)ccc(c2)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)c1cc2c(o1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H7NO4/c1-6(12)10-5-7-4-8(11(13)14)2-3-9(7)15-10/h2-5H,1H3
• InChIKey: RMXFQPLULZFJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitro-1-benzofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-nitro-1-benzofuran-2-yl)ethanone
• Synonyms: 2-Acetyl-5-nitrobenzo[b]furan; Methyl 5-nitrobenzo[b]furanyl ketone; 2-Acetyl-5-nitrobenzo[b]furan; 2-乙酰基-5-硝基苯并[b]呋喃

Database IDs

• CAS Number: 23136-39-2
• MDL Number: MFCD00051634
• Beilstein Number: 1684589
• PubChem SID: 160973299
• PubChem CID: 520023

CALCULATED PROPERTIES

• Acid pKa: 14.150577
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5500021
• LogD (pH = 7.4): 1.550002
• Log P: 1.5500021
• Molar Refractivity: 51.4999 cm^3
• Polarizability: 20.336313 Å^3
• Polar Surface Area: 73.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-177°C; 175°C

Safety Information

• TSCA Listed: false; 否

Product Information

• Purity: 98%