methyl 3-(2,2,2-trifluoroethoxy)benzoate

• ChemBase ID: 273445
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(COc1cc(C(=O)OC)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-15-9(14)7-3-2-4-8(5-7)16-6-10(11,12)13/h2-5H,6H2,1H3
• InChIKey: JXHXPGXYHFEPBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,2,2-trifluoroethoxy)benzoate
• IUPAC Traditional name: methyl 3-(2,2,2-trifluoroethoxy)benzoate
• Synonyms: methyl 3-(2,2,2-trifluoroethoxy)benzoate

Database IDs

• MDL Number: MFCD18785474
• PubChem SID: 164329355
• PubChem CID: 52908305

CALCULATED PROPERTIES

• Acid pKa: 19.858767
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7741477
• LogD (pH = 7.4): 2.7741477
• Log P: 2.7741477
• Molar Refractivity: 49.9966 cm^3
• Polarizability: 18.605051 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 3.078

Product Information

• Purity: 95%