2-chloro-4-fluorophenyl acetate

• ChemBase ID: 95300
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: O(c1c(cc(cc1)F)Cl)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1Cl)F
• InChI: InChI=1S/C8H6ClFO2/c1-5(11)12-8-3-2-6(10)4-7(8)9/h2-4H,1H3
• InChIKey: CTWQBKXPINCJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluorophenyl acetate
• IUPAC Traditional name: 2-chloro-4-fluorophenyl acetate
• Synonyms: 1-Acetoxy-2-chloro-4-fluorobenzene; 2-Chloro-4-fluorophenyl acetate

Database IDs

• MDL Number: MFCD01565966
• PubChem SID: 162081950
• PubChem CID: 2779534

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3272533
• LogD (pH = 7.4): 2.3272533
• Log P: 2.3272533
• Molar Refractivity: 42.2116 cm^3
• Polarizability: 16.449877 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful