2,6-dinitrobenzaldehyde

• ChemBase ID: 149744
• Molecular Formular: C7H4N2O5
• Molecular Mass: 196.11706
• Monoisotopic Mass: 196.01202124
• SMILES: c1cc(c(c(c1)[N+](=O)[O-])C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O5/c10-4-5-6(8(11)12)2-1-3-7(5)9(13)14/h1-4H
• InChIKey: WHFZQNNDIJKLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dinitrobenzaldehyde
• IUPAC Traditional name: 2,6-dinitrobenzaldehyde
• Synonyms: 2,6-Dinitrobenzaldehyde; 2,6-Dinitrobenzaldehyde; 2,6-二硝基苯甲醛

Database IDs

• CAS Number: 606-31-5
• EC Number: 210-113-9
• MDL Number: MFCD00007133
• Beilstein Number: 2113951
• PubChem SID: 24847333; 162243906; 24866256
• PubChem CID: 69073

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5657165
• LogD (pH = 7.4): 1.5657165
• Log P: 1.5657165
• Molar Refractivity: 47.2914 cm^3
• Polarizability: 16.20825 Å^3
• Polar Surface Area: 108.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122 °C(lit.); 121-123 °C

Safety Information

• RTECS: CU5957500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 98%
• Grade: purum
• Linear Formula: (O2N)2C6H3CHO

DETAILS

Sigma Aldrich - 117501

Packaging
1 g in glass bottle