(acetyloxy)(5-nitrofuran-2-yl)methyl acetate

• ChemBase ID: 84607
• Molecular Formular: C9H9NO7
• Molecular Mass: 243.17026
• Monoisotopic Mass: 243.03790163
• SMILES: [N+](=O)(c1ccc(o1)C(OC(=O)C)OC(=O)C)[O-]
• Canonical SMILES: CC(=O)OC(c1ccc(o1)[N+](=O)[O-])OC(=O)C
• InChI: InChI=1S/C9H9NO7/c1-5(11)15-9(16-6(2)12)7-3-4-8(17-7)10(13)14/h3-4,9H,1-2H3
• InChIKey: HSXKWKJCZNRMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)(5-nitrofuran-2-yl)methyl acetate
• IUPAC Traditional name: (acetyloxy)(5-nitrofuran-2-yl)methyl acetate
• Synonyms: (acetyloxy)(5-nitro-2-furyl)methyl acetate; 5-Nitrofurfurylidene diacetate; 5-Nitro-2-furaldehyde diacetate; 5-Nitrofurfural diacetate; 2-(Diacetoxymethyl)-5-nitrofuran; 5-Nitro-2-furanmethanediol Diacetate; 5-Nitro-2-furfurylidene Diacetate; 5-Nitrofuraldehyde Diacetate; 5-硝基糠醛二乙酸酯; 5-硝基-2-呋喃甲醛二乙酸酯; 5-硝基-2-糠醛二乙酯

Database IDs

• CAS Number: 92-55-7
• EC Number: 202-166-1
• MDL Number: MFCD00003244
• Beilstein Number: 255089
• PubChem SID: 162071723
• PubChem CID: 7097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8134448
• LogD (pH = 7.4): 0.8134448
• Log P: 0.8134448
• Molar Refractivity: 50.1715 cm^3
• Polarizability: 20.163383 Å^3
• Polar Surface Area: 108.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO
• Apperance: Off-White to Light Beige Solid
• Melting Point: 87-92°C; 90-92°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Light Sensitive
• RTECS: LU1940000
• Risk Statements: 68
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H341
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A

Product Information

• Purity: 97%; 98%; 98+%
• Impurities: <2% 5-nitro-2-furaldehyde
• Empirical Formula (Hill Notation): C9H9NO7