6-nitro-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 54281
• Molecular Formular: C8H5NO4
• Molecular Mass: 179.1296
• Monoisotopic Mass: 179.02185765
• SMILES: O1Cc2c(C1=O)cc(cc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2
• InChIKey: RNWGZXAHUPFXLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 6-nitro-3H-2-benzofuran-1-one
• Synonyms: 6-Nitro-3H-isobenzofuran-1-one; 6-nitro-1,3-dihydroisobenzofuran-1-one; 6-nitroisobenzofuran-1(3H)-one; 6-Nitrophthalide; 6-Nitro-3H-isobenzofuran-1-one; 6-Nitrophthalide 97%; 6-硝基苯酞

Database IDs

• CAS Number: 610-93-5
• MDL Number: MFCD00033529
• PubChem SID: 24847252; 162059044
• PubChem CID: 223584

CALCULATED PROPERTIES

• Acid pKa: 14.659589
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4679343
• LogD (pH = 7.4): 1.4679343
• Log P: 1.4679343
• Molar Refractivity: 42.9584 cm^3
• Polarizability: 15.994859 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-145 °C(lit.); 140-145°C; 140-146°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H5NO4

DETAILS

Sigma Aldrich - 115932

Packaging
1, 10 g in glass bottle