methyl 2-(2-fluorophenyl)acetate

• ChemBase ID: 53452
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: C(=O)(Cc1c(F)cccc1)OC
• Canonical SMILES: COC(=O)Cc1ccccc1F
• InChI: InChI=1S/C9H9FO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
• InChIKey: TWXVEZBPKFIMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-fluorophenyl)acetate
• IUPAC Traditional name: methyl 2-(2-fluorophenyl)acetate
• Synonyms: Methyl 2-(2-fluorophenyl)acetate

Database IDs

• CAS Number: 57486-67-6
• MDL Number: MFCD00800605
• PubChem SID: 162058215
• PubChem CID: 2733230

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8995901
• LogD (pH = 7.4): 1.8995901
• Log P: 1.8995901
• Molar Refractivity: 42.3511 cm^3
• Polarizability: 16.31219 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%; 95+%