methyl 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzoate

• ChemBase ID: 93644
• Molecular Formular: C15H9F3N2O7
• Molecular Mass: 386.2363696
• Monoisotopic Mass: 386.0361853
• SMILES: O(c1ccc(cc1)C(=O)OC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C15H9F3N2O7/c1-26-14(21)8-2-4-10(5-3-8)27-13-11(19(22)23)6-9(15(16,17)18)7-12(13)20(24)25/h2-7H,1H3
• InChIKey: YZDMUDGVBSGEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzoate
• IUPAC Traditional name: methyl 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzoate
• Synonyms: Methyl 4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzenecarboxylate

Database IDs

• MDL Number: MFCD01568619
• PubChem SID: 162080329
• PubChem CID: 2782950

CALCULATED PROPERTIES

• Acid pKa: 19.553093
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.234827
• LogD (pH = 7.4): 4.234827
• Log P: 4.234827
• Molar Refractivity: 84.9472 cm^3
• Polarizability: 30.394758 Å^3
• Polar Surface Area: 127.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• Storage Warning: Irritant