2-acetyl-4-nitro-2,3-dihydro-1H-indene-1,3-dione

• ChemBase ID: 73785
• Molecular Formular: C11H7NO5
• Molecular Mass: 233.17698
• Monoisotopic Mass: 233.03242233
• SMILES: O=C1c2c(c(ccc2)[N+](=O)[O-])C(=O)C1C(=O)C
• Canonical SMILES: CC(=O)C1C(=O)c2c(C1=O)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H7NO5/c1-5(13)8-10(14)6-3-2-4-7(12(16)17)9(6)11(8)15/h2-4,8H,1H3
• InChIKey: OSZUSQXEYYPINX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-4-nitro-2,3-dihydro-1H-indene-1,3-dione
• IUPAC Traditional name: 2-acetyl-4-nitro-2H-indene-1,3-dione
• Synonyms: 2-acetyl-4-nitroindane-1,3-dione; 2-Acetyl-4-nitro-1H-indene-1,3(2H)-dione; 2-Acetyl-4-nitro-1,3-indanedione; 2-Acetyl-4-nitroindan-1,3-dione; 2-乙酰基-4-硝基-1H-茚-1,3(2H)-二酮; 2-乙酰基-4-硝基-1,3-铟烷二酮

Database IDs

• CAS Number: 25125-04-6
• MDL Number: MFCD00728684
• Beilstein Number: 2282627
• PubChem SID: 162038704; 24886010; 24878424
• PubChem CID: 2735262

CALCULATED PROPERTIES

• Acid pKa: 1.4913818
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8855106
• LogD (pH = 7.4): -0.8907185
• Log P: 1.2084036
• Molar Refractivity: 57.7315 cm^3
• Polarizability: 20.997513 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C; 145-148 °C(lit.); 145-148°C

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C11H7NO5

DETAILS

Sigma Aldrich - 539805

Packaging
1 g in glass bottle

Sigma Aldrich - 70324

Other Notes
Selective protecting group for primary amines in solid phase strategies1