methyl 2-fluoro-5-(trifluoromethyl)benzoate

• ChemBase ID: 45230
• Molecular Formular: C9H6F4O2
• Molecular Mass: 222.1363528
• Monoisotopic Mass: 222.03039231
• SMILES: c1(cc(C(F)(F)F)ccc1F)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C9H6F4O2/c1-15-8(14)6-4-5(9(11,12)13)2-3-7(6)10/h2-4H,1H3
• InChIKey: UAEUYKATVUSDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-5-(trifluoromethyl)benzoate
• IUPAC Traditional name: methyl 2-fluoro-5-(trifluoromethyl)benzoate
• Synonyms: methyl 2-fluoro-5-(trifluoromethyl)benzenecarboxylate; Methyl 2-fluoro-5-(trifluoromethyl)-benzenecarboxylate; 3-(Ethoxycarbonyl)-4-fluorobenzotrifluoride; Methyl 2-fluoro-5-(trifluoromethyl)benzoate

Database IDs

• CAS Number: 556112-92-6
• MDL Number: MFCD06203706
• PubChem SID: 162049993
• PubChem CID: 16412774

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: 15.945654 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: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%