methyl 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate

• ChemBase ID: 98713
• Molecular Formular: C10H8BrF3O2
• Molecular Mass: 297.0685296
• Monoisotopic Mass: 295.96597616
• SMILES: O=C(Cc1cc(c(cc1)Br)C(F)(F)F)OC
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C10H8BrF3O2/c1-16-9(15)5-6-2-3-8(11)7(4-6)10(12,13)14/h2-4H,5H2,1H3
• InChIKey: VNSTXVLKZHRGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: methyl 2-[4-bromo-3-(trifluoromethyl)phenyl]acetate
• Synonyms: Methyl 4-bromo-3-(trifluoromethyl)phenylacetate

Database IDs

• PubChem SID: 162105172
• PubChem CID: 45933699

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4034894
• LogD (pH = 7.4): 3.4034894
• Log P: 3.4034894
• Molar Refractivity: 55.7312 cm^3
• Polarizability: 20.97457 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive