methyl 4-(trifluoromethoxy)benzoate

• ChemBase ID: 6456
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: c1cc(ccc1C(=O)OC)OC(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c1-14-8(13)6-2-4-7(5-3-6)15-9(10,11)12/h2-5H,1H3
• InChIKey: JFFLBWZTJAWGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(trifluoromethoxy)benzoate
• IUPAC Traditional name: methyl 4-(trifluoromethoxy)benzoate
• Synonyms: Methyl 4-(trifluoromethoxy)benzoate; Methyl 4-(trifluoromethoxy)benzoate 97%

Database IDs

• CAS Number: 780-31-4
• MDL Number: MFCD00041006
• PubChem SID: 160969763
• PubChem CID: 737353

CALCULATED PROPERTIES

• Log P: 3.4078343
• Molar Refractivity: 41.1536 cm^3
• Polarizability: 16.824371 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4078343
• LogD (pH = 7.4): 3.4078343

PROPERTIES

Physical Property

• Boiling Point: 88-90°C/15mm

Safety Information

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

Product Information

• Purity: 97%