3-chloro-5-fluorophenyl acetate

• ChemBase ID: 180406
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: C(=O)(C)Oc1cc(cc(c1)F)Cl
• Canonical SMILES: CC(=O)Oc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C8H6ClFO2/c1-5(11)12-8-3-6(9)2-7(10)4-8/h2-4H,1H3
• InChIKey: CWGGJTADZZFKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluorophenyl acetate
• IUPAC Traditional name: 3-chloro-5-fluorophenyl acetate
• Synonyms: 3-Chloro-5-fluorophenyl acetic acid

Database IDs

• CAS Number: 202001-00-1
• PubChem SID: 164236316
• PubChem CID: 66545393

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: 16.431696 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true