ethyl 3,5-dinitrobenzoate

• ChemBase ID: 149984
• Molecular Formular: C9H8N2O6
• Molecular Mass: 240.16962
• Monoisotopic Mass: 240.03823599
• SMILES: CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C9H8N2O6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5H,2H2,1H3
• InChIKey: IBQREHJPMPCXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,5-dinitrobenzoate
• IUPAC Traditional name: ethyl 3,5-dinitrobenzoate
• Synonyms: Ethyl 3,5-dinitrobenzoate; 3,5-Dinitrobenzoic acid ethyl ester; 3,5-二硝基苯甲酸乙酯

Database IDs

• CAS Number: 618-71-3
• EC Number: 210-559-4
• MDL Number: MFCD00007232
• Beilstein Number: 1995473
• PubChem SID: 162244146; 24858180
• PubChem CID: 69255

CALCULATED PROPERTIES

• Acid pKa: 17.474112
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.213499
• LogD (pH = 7.4): 2.213499
• Log P: 2.213499
• Molar Refractivity: 55.4729 cm^3
• Polarizability: 20.574602 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-92°C; 94-95 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: (O2N)2C6H3CO2C2H5

DETAILS

Sigma Aldrich - 301337

Packaging
250 g in poly bottle
50 g in glass bottle