methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate

• ChemBase ID: 7596
• Molecular Formular: C12H10F6O4
• Molecular Mass: 332.1958192
• Monoisotopic Mass: 332.04832812
• SMILES: c1c(ccc(c1C(=O)OC)OCC(F)(F)F)OCC(F)(F)F
• Canonical SMILES: COC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
• InChI: InChI=1S/C12H10F6O4/c1-20-10(19)8-4-7(21-5-11(13,14)15)2-3-9(8)22-6-12(16,17)18/h2-4H,5-6H2,1H3
• InChIKey: YLMXTGWAYICZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
• IUPAC Traditional name: methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
• Synonyms: Methyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate 95+%; Methyl 2,5-bis(trifluoroethoxy)benzoate

Database IDs

• CAS Number: 35480-31-0; 175204-89-4
• MDL Number: MFCD00236693
• PubChem SID: 160970903
• PubChem CID: 2727094

CALCULATED PROPERTIES

• Log P: 3.5715728
• Molar Refractivity: 61.9099 cm^3
• Polarizability: 22.82242 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 19.557417
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5715728
• LogD (pH = 7.4): 3.5715728

PROPERTIES

Physical Property

• Melting Point: 40-41°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%