methyl 3-nitro-4-[3-(trifluoromethyl)phenoxy]benzoate

• ChemBase ID: 100676
• Molecular Formular: C15H10F3NO5
• Molecular Mass: 341.2388096
• Monoisotopic Mass: 341.05110709
• SMILES: O(c1cccc(c1)C(F)(F)F)c1ccc(cc1[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H10F3NO5/c1-23-14(20)9-5-6-13(12(7-9)19(21)22)24-11-4-2-3-10(8-11)15(16,17)18/h2-8H,1H3
• InChIKey: UZHOJCODGUFALF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-nitro-4-[3-(trifluoromethyl)phenoxy]benzoate
• IUPAC Traditional name: methyl 3-nitro-4-[3-(trifluoromethyl)phenoxy]benzoate
• Synonyms: Methyl 3-nitro-4-[3-(trifluoromethyl)phenoxy]benzoate 97%

Database IDs

• MDL Number: MFCD00138767
• PubChem SID: 162087753
• PubChem CID: 2775453

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.2948427
• LogD (pH = 7.4): 4.2948427
• Log P: 4.2948427
• Molar Refractivity: 77.6225 cm^3
• Polarizability: 28.273111 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 74-76°C

Safety Information

• Storage Warning: Irritant