methyl 4-fluoro-3-methoxybenzoate

• ChemBase ID: 61916
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: C(=O)(c1cc(c(cc1)F)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C9H9FO3/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5H,1-2H3
• InChIKey: BKTVDAXZKFVQPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-3-methoxybenzoate
• IUPAC Traditional name: methyl 4-fluoro-3-methoxybenzoate
• Synonyms: Methyl 4-fluoro-3-methoxybenzoate

Database IDs

• CAS Number: 74385-37-8
• MDL Number: MFCD06203732
• PubChem SID: 162027655
• PubChem CID: 592847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9617535
• LogD (pH = 7.4): 1.9617535
• Log P: 1.9617535
• Molar Refractivity: 44.7629 cm^3
• Polarizability: 17.019014 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71 °C; 69-71°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%