methyl 4-fluoro-2-(trifluoromethyl)benzoate

• ChemBase ID: 44397
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: c1cc(cc(c1C(=O)OC)C(F)(F)F)F
• Canonical SMILES: COC(=O)c1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C9H6F4O2/c1-15-8(14)6-3-2-5(10)4-7(6)9(11,12)13/h2-4H,1H3
• InChIKey: BNUYNCHJMOWGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-2-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 4-fluoro-2-(trifluoromethyl)benzoate
• Synonyms: Methyl 4-fluoro-2-(trifluoromethyl)-benzenecarboxylate; methyl 4-fluoro-2-(trifluoromethyl)benzenecarboxylate

Database IDs

• CAS Number: 220141-23-1
• MDL Number: MFCD06203708
• PubChem SID: 162049160
• PubChem CID: 15541084

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9972732
• LogD (pH = 7.4): 2.9972732
• Log P: 2.9972732
• Molar Refractivity: 44.2734 cm^3
• Polarizability: 15.94482 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%