2-hydroxy-3,5-dinitrobenzaldehyde

• ChemBase ID: 150930
• Molecular Formular: C7H4N2O6
• Molecular Mass: 212.11646
• Monoisotopic Mass: 212.00693586
• SMILES: c1c(cc(c(c1C=O)O)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)2-6(7(4)11)9(14)15/h1-3,11H
• InChIKey: FLJXIBHYDIMYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,5-dinitrobenzaldehyde
• IUPAC Traditional name: 2-hydroxy-3,5-dinitrobenzaldehyde
• Synonyms: 3,5-Dinitrosalicylaldehyde; 3,5-Dinitro-2-hydroxybenzaldehyde; 2-Hydroxy-3,5-dinitrobenzaldehyde; 3,5-二硝基水杨醛

Database IDs

• CAS Number: 2460-59-5
• EC Number: 219-551-5
• MDL Number: MFCD00007103
• Beilstein Number: 1121900
• PubChem SID: 162245089; 24856718
• PubChem CID: 75571

CALCULATED PROPERTIES

• Acid pKa: 3.5096564
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.27500567
• LogD (pH = 7.4): 0.032649796
• Log P: 1.9121512
• Molar Refractivity: 47.2639 cm^3
• Polarizability: 16.914026 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.); 71-74°C

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: (O2N)2C6H2-2-(OH)CHO

DETAILS

Sigma Aldrich - 276804

Packaging
1 g in glass bottle