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

• ChemBase ID: 53455
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: c1cc(CC(=O)OC)cc(c1)C(F)(F)F
• Canonical SMILES: COC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c1-15-9(14)6-7-3-2-4-8(5-7)10(11,12)13/h2-5H,6H2,1H3
• InChIKey: GMEBDKGPPKAPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62451-84-7
• MDL Number: MFCD04039762
• PubChem SID: 162058218
• PubChem CID: 2734603

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6347365
• LogD (pH = 7.4): 2.6347365
• Log P: 2.6347365
• Molar Refractivity: 48.1084 cm^3
• Polarizability: 17.839045 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 211°C
• Density: 1.24
• Hydrophobicity(logP): 2.703

Safety Information

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

Product Information

• Purity: >95%; 95%