methyl 2-hydroxy-3,5-dinitrobenzoate

• ChemBase ID: 77249
• Molecular Formular: C8H6N2O7
• Molecular Mass: 242.14244
• Monoisotopic Mass: 242.01750054
• SMILES: [N+](=O)(c1cc(cc(c1O)C(=O)OC)[N+](=O)[O-])[O-]
• Canonical SMILES: COC(=O)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O7/c1-17-8(12)5-2-4(9(13)14)3-6(7(5)11)10(15)16/h2-3,11H,1H3
• InChIKey: UMELTKSLWXJXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-3,5-dinitrobenzoate
• IUPAC Traditional name: methyl 2-hydroxy-3,5-dinitrobenzoate
• Synonyms: Methyl 3,5-dinitrosalicylate; 2,4-Dinitro-6-(methoxycarbonyl)phenol; Methyl 3,5-dinitro-2-hydroxybenzoate; 3,5-Dinitro Salicylic Acid Methyl Ester; NSC 203306; Methyl 3,5-Dinitrosalicylate; Methyl 3,5-dinitrosalicylate; 3,5-二硝基水杨酸甲酯

Database IDs

• CAS Number: 22633-33-6
• EC Number: 245-144-7
• MDL Number: MFCD00017561
• PubChem SID: 162042122
• PubChem CID: 89779

CALCULATED PROPERTIES

• Acid pKa: 4.506946
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2273793
• LogD (pH = 7.4): 0.41088536
• Log P: 2.203126
• Molar Refractivity: 54.7136 cm^3
• Polarizability: 19.485535 Å^3
• Polar Surface Area: 138.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Off-white Solid
• Melting Point: 125-127°C; 127-128 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• 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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C8H6N2O7

DETAILS

Toronto Research Chemicals - M303775

Derivative of Salicylic acid.