methyl 4-methoxy-2-(trifluoromethyl)benzoate

• ChemBase ID: 97631
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: O=C(c1c(cc(cc1)OC)C(F)(F)F)OC
• Canonical SMILES: COc1ccc(c(c1)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C10H9F3O3/c1-15-6-3-4-7(9(14)16-2)8(5-6)10(11,12)13/h3-5H,1-2H3
• InChIKey: VNWHVTUCXGRFIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-2-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 4-methoxy-2-(trifluoromethyl)benzoate
• Synonyms: 5-Methoxy-2-(methoxycarbonyl)benzotrifluoride; 4-(Methoxycarbonyl)-3-(trifluoromethyl)anisole; Methyl 4-methoxy-2-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 773875-67-5
• PubChem SID: 162084225
• PubChem CID: 46311162

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6969
• LogD (pH = 7.4): 2.6969
• Log P: 2.6969
• Molar Refractivity: 50.5202 cm^3
• Polarizability: 18.590853 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-48°C

Safety Information

• Storage Warning: Irritant