methyl 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetate

• ChemBase ID: 44026
• Molecular Formular: C11H10F3NO5
• Molecular Mass: 293.1960096
• Monoisotopic Mass: 293.05110709
• SMILES: c1(C(F)(F)F)cc([N+](=O)[O-])c(cc1OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cc(OC)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C11H10F3NO5/c1-19-9-3-6(4-10(16)20-2)8(15(17)18)5-7(9)11(12,13)14/h3,5H,4H2,1-2H3
• InChIKey: OIRXXTHJTRDMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: methyl 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetate
• Synonyms: Methyl 2-[5-methoxy-2-nitro-4-(trifluoromethyl)-phenyl]acetate; methyl 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetate

Database IDs

• CAS Number: 1186404-57-8
• MDL Number: MFCD12827789
• PubChem SID: 162048789
• PubChem CID: 45588317

CALCULATED PROPERTIES

• Acid pKa: 19.180376
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4170496
• LogD (pH = 7.4): 2.4170496
• Log P: 2.4170496
• Molar Refractivity: 61.8963 cm^3
• Polarizability: 22.539516 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%