2-methoxyethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy}propanoate

• ChemBase ID: 44663
• Molecular Formular: C19H17ClF3NO7
• Molecular Mass: 463.7889896
• Monoisotopic Mass: 463.06456423
• SMILES: c1c(ccc(c1Cl)Oc1ccc(c(c1)OC(C)C(=O)OCCOC)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: COCCOC(=O)C(Oc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C19H17ClF3NO7/c1-11(18(25)29-8-7-28-2)30-17-10-13(4-5-15(17)24(26)27)31-16-6-3-12(9-14(16)20)19(21,22)23/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: WIPUALZJNOPFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy}propanoate
• IUPAC Traditional name: 2-methoxyethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy}propanoate
• Synonyms: 2-Methoxyethyl 2-{5-[2-chloro-4-(trifluoromethyl)-phenoxy]-2-nitrophenoxy}propanoate; 2-Methoxyethyl 2-{5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy}propanoate

Database IDs

• CAS Number: 72082-45-2
• MDL Number: MFCD02102176
• PubChem SID: 162049426
• PubChem CID: 156248

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.883405
• LogD (pH = 7.4): 4.883405
• Log P: 4.883405
• Molar Refractivity: 103.2563 cm^3
• Polarizability: 39.046444 Å^3
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%