methyl 3-(trifluoromethoxy)benzoate

• ChemBase ID: 97302
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: O(C(=O)c1cc(ccc1)OC(F)(F)F)C
• Canonical SMILES: COC(=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O3/c1-14-8(13)6-3-2-4-7(5-6)15-9(10,11)12/h2-5H,1H3
• InChIKey: YWSQRIKZJLRGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(trifluoromethoxy)benzoate
• IUPAC Traditional name: methyl 3-(trifluoromethoxy)benzoate
• Synonyms: 3-(Trifluoromethoxy)benzoic Acid Methyl Ester; 3-Trifluoromethoxybenzoic Acid Methyl Ester; Methyl m-(Trifluoromethoxy)benzoate; Methyl 3-(Trifluoromethoxy)benzoate; Methyl 3-(trifluoromethoxy)benzoate 98%; Methyl 3-(trifluoromethoxy)benzoate; 3-(三氟甲氧基)苯甲酸甲酯

Database IDs

• CAS Number: 148438-00-0
• EC Number: 000-000-0
• MDL Number: MFCD00041005
• Beilstein Number: 5431823
• PubChem SID: 162083912
• PubChem CID: 519012

CALCULATED PROPERTIES

• Molar Refractivity: 41.1536 cm^3
• Polarizability: 16.824715 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
• Log P: 3.4078343

PROPERTIES

Physical Property

• Boiling Point: 197-199°C; 85-87°C/10mm
• Density: 1.445
• Refractive Index: 1.4450

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - M330875

Used for the preparation of difluoro and trifluoro compounds as anticancer agents.

REFERENCES

• Giacomello, P., et al.: J. Physical Chem., et al.: 97, 4421 (1993)