methyl 2,3,4-trifluorobenzoate

• ChemBase ID: 235747
• Molecular Formular: C8H5F3O2
• Molecular Mass: 190.1193096
• Monoisotopic Mass: 190.02416406
• SMILES: c1(c(c(c(cc1)F)F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C8H5F3O2/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3H,1H3
• InChIKey: JHPAOEXOUXURFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3,4-trifluorobenzoate
• IUPAC Traditional name: methyl 2,3,4-trifluorobenzoate
• Synonyms: methyl 2,3,4-trifluorobenzoate

Database IDs

• MDL Number: MFCD06201866
• PubChem SID: 164291657
• PubChem CID: 2760117

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4048285
• LogD (pH = 7.4): 2.4048285
• Log P: 2.4048285
• Molar Refractivity: 38.7325 cm^3
• Polarizability: 14.164546 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%