methyl 2-(3-fluoro-4-methylphenyl)acetate

• ChemBase ID: 289517
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: COC(=O)Cc1cc(F)c(C)cc1
• Canonical SMILES: COC(=O)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C10H11FO2/c1-7-3-4-8(5-9(7)11)6-10(12)13-2/h3-5H,6H2,1-2H3
• InChIKey: ISUNYZAHRLYMEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-fluoro-4-methylphenyl)acetate
• IUPAC Traditional name: methyl 2-(3-fluoro-4-methylphenyl)acetate
• Synonyms: Methyl 2-(3-fluoro-4-methylphenyl)acetate

Database IDs

• CAS Number: 787585-29-9
• MDL Number: MFCD12025313
• PubChem SID: 180675048
• PubChem CID: 59016695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4130116
• LogD (pH = 7.4): 2.4130116
• Log P: 2.4130116
• Molar Refractivity: 47.3923 cm^3
• Polarizability: 18.068718 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%