methyl 2-fluoro-4-methylbenzoate

• ChemBase ID: 247835
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1(c(cc(cc1)C)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1F)C
• InChI: InChI=1S/C9H9FO2/c1-6-3-4-7(8(10)5-6)9(11)12-2/h3-5H,1-2H3
• InChIKey: LLOLLEPUQXDZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-4-methylbenzoate
• IUPAC Traditional name: methyl 2-fluoro-4-methylbenzoate
• Synonyms: methyl 2-fluoro-4-methylbenzoate

Database IDs

• MDL Number: MFCD06204168
• PubChem SID: 164303745
• PubChem CID: 18759805

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.632846
• LogD (pH = 7.4): 2.632846
• Log P: 2.632846
• Molar Refractivity: 43.3409 cm^3
• Polarizability: 16.216166 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.313

Product Information

• Purity: 95%