2-fluoro-6-methylphenyl acetate

• ChemBase ID: 98608
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: O(c1c(cccc1C)F)C(=O)C
• Canonical SMILES: CC(=O)Oc1c(C)cccc1F
• InChI: InChI=1S/C9H9FO2/c1-6-4-3-5-8(10)9(6)12-7(2)11/h3-5H,1-2H3
• InChIKey: HYOXGRGLODIWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-methylphenyl acetate
• IUPAC Traditional name: 2-fluoro-6-methylphenyl acetate
• Synonyms: 2-Acetoxy-3-fluorotoluene; 2-Fluoro-6-methylphenyl acetate 97%

Database IDs

• CAS Number: 443-34-5
• PubChem SID: 162085004
• PubChem CID: 45933691

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2366302
• LogD (pH = 7.4): 2.2366302
• Log P: 2.2366302
• Molar Refractivity: 42.448 cm^3
• Polarizability: 16.223051 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant