methyl 3-{[3-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxylate

• ChemBase ID: 40613
• Molecular Formular: C14H11F3O3S
• Molecular Mass: 316.2955496
• Monoisotopic Mass: 316.03809987
• SMILES: c1(c(ccs1)OCc1cc(ccc1)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3O3S/c1-19-13(18)12-11(5-6-21-12)20-8-9-3-2-4-10(7-9)14(15,16)17/h2-7H,8H2,1H3
• InChIKey: AWWGGWWMTZUJDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[3-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{[3-(trifluoromethyl)phenyl]methoxy}thiophene-2-carboxylate
• Synonyms: Methyl 3-[3-(trifluoromethyl)benzyloxy]thiophene-2-carboxylate 97%; Methyl 3-{[3-(trifluoromethyl)benzyl]oxy}-2-thiophenecarboxylate

Database IDs

• MDL Number: MFCD00202083
• PubChem SID: 162045376
• PubChem CID: 2775632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3342543
• LogD (pH = 7.4): 4.3342543
• Log P: 4.3342543
• Molar Refractivity: 72.0227 cm^3
• Polarizability: 26.77623 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 61 °C; 60-61°C

Safety Information

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

Product Information

• Purity: >95%