methyl 4-fluoro-2,6-dimethylbenzoate

• ChemBase ID: 289734
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: O=C(OC)c1c(C)cc(F)cc1C
• Canonical SMILES: COC(=O)c1c(C)cc(cc1C)F
• InChI: InChI=1S/C10H11FO2/c1-6-4-8(11)5-7(2)9(6)10(12)13-3/h4-5H,1-3H3
• InChIKey: GFXGMGWQPPNCFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-2,6-dimethylbenzoate
• IUPAC Traditional name: methyl 4-fluoro-2,6-dimethylbenzoate
• Synonyms: Methyl 4-fluoro-2,6-dimethylbenzoate

Database IDs

• CAS Number: 14659-60-0
• PubChem SID: 180675265
• PubChem CID: 20619434

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1462674
• LogD (pH = 7.4): 3.1462674
• Log P: 3.1462674
• Molar Refractivity: 48.3821 cm^3
• Polarizability: 17.970877 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%