2,4-dinitrobenzaldehyde

• ChemBase ID: 91800
• Molecular Formular: C7H4N2O5
• Molecular Mass: 196.11706
• Monoisotopic Mass: 196.01202124
• SMILES: O=Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)3-7(5)9(13)14/h1-4H
• InChIKey: ZILXIZUBLXVYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dinitrobenzaldehyde
• IUPAC Traditional name: 2,4-dinitrobenzaldehyde
• Synonyms: 2,4-Dinitrobenzaldehyde; 2,4-Dinitrobenzaldehyde; 2,4-二硝基苯甲醛

Database IDs

• CAS Number: 528-75-6
• EC Number: 208-440-7
• MDL Number: MFCD00013376
• Beilstein Number: 1878706
• Merck Index: 143272
• PubChem SID: 24893575; 162078498
• PubChem CID: 68250

CALCULATED PROPERTIES

• Acid pKa: 19.025425
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5657165
• LogD (pH = 7.4): 1.5657165
• Log P: 1.5657165
• Molar Refractivity: 45.283 cm^3
• Polarizability: 16.205315 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65-68°C; 66-70 °C(lit.); 68-71°C
• Boiling Point: 190 °C/10 mmHg(lit.); 190°C/10mm; 190°C/10mm

Safety Information

• Storage Warning: Air Sensitive; Irritant
• RTECS: CU5957000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-68
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H341-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)2C6H3CHO

DETAILS

Sigma Aldrich - D193607

Packaging
1, 5, 25 g in glass bottle