methyl 2,3,4,5-tetrafluorobenzoate

• ChemBase ID: 94259
• Molecular Formular: C8H4F4O2
• Molecular Mass: 208.1097728
• Monoisotopic Mass: 208.01474225
• SMILES: O(C(=O)c1cc(c(c(c1F)F)F)F)C
• Canonical SMILES: COC(=O)c1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H4F4O2/c1-14-8(13)3-2-4(9)6(11)7(12)5(3)10/h2H,1H3
• InChIKey: MAEQYZYOSFAUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,4,5-tetrafluorobenzoate
• IUPAC Traditional name: methyl 2,3,4,5-tetrafluorobenzoate
• Synonyms: Methyl 2,3,4,5-tetrafluorobenzoate

Database IDs

• MDL Number: MFCD06203829
• PubChem SID: 162080914
• PubChem CID: 600996

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5475304
• LogD (pH = 7.4): 2.5475304
• Log P: 2.5475304
• Molar Refractivity: 38.9489 cm^3
• Polarizability: 14.1086 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true