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

• ChemBase ID: 40697
• Molecular Formular: C15H10F3NO4
• Molecular Mass: 325.2394096
• Monoisotopic Mass: 325.05619247
• SMILES: c1c(c(cc(c1)c1ccc(cc1)C(=O)OC)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C15H10F3NO4/c1-23-14(20)10-4-2-9(3-5-10)11-6-7-13(19(21)22)12(8-11)15(16,17)18/h2-8H,1H3
• InChIKey: XDRXACUJLBOGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[4-nitro-3-(trifluoromethyl)phenyl]benzoate
• IUPAC Traditional name: methyl 4-[4-nitro-3-(trifluoromethyl)phenyl]benzoate
• Synonyms: methyl 4'-nitro-3'-(trifluoromethyl)[1,1'-biphenyl]-4-carboxylate; Methyl 4'-nitro-3'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylate

Database IDs

• MDL Number: MFCD07698580
• PubChem SID: 162045460
• PubChem CID: 7062171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.441781
• LogD (pH = 7.4): 4.441781
• Log P: 4.441781
• Molar Refractivity: 76.5179 cm^3
• Polarizability: 28.682163 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145 °C; 143-145°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%