methyl 2-(2,4-dinitrophenoxy)benzoate

• ChemBase ID: 53574
• Molecular Formular: C14H10N2O7
• Molecular Mass: 318.2384
• Monoisotopic Mass: 318.04880067
• SMILES: c1([N+](=O)[O-])cc([N+](=O)[O-])ccc1Oc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C14H10N2O7/c1-22-14(17)10-4-2-3-5-12(10)23-13-7-6-9(15(18)19)8-11(13)16(20)21/h2-8H,1H3
• InChIKey: CFFXFKKFYBSBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,4-dinitrophenoxy)benzoate
• IUPAC Traditional name: methyl 2-(2,4-dinitrophenoxy)benzoate
• Synonyms: Methyl 2-(2,4-dinitrophenoxy)benzoate

Database IDs

• MDL Number: MFCD08559393
• PubChem SID: 162058337
• PubChem CID: 9250977

CALCULATED PROPERTIES

• Acid pKa: 19.655645
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3569784
• LogD (pH = 7.4): 3.3569784
• Log P: 3.3569784
• Molar Refractivity: 78.9735 cm^3
• Polarizability: 28.979605 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false