methyl 3-fluoro-4-methoxybenzoate

• ChemBase ID: 98946
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: O=C(c1cc(c(cc1)OC)F)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C9H9FO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
• InChIKey: MIKOKYAREMINFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoro-4-methoxybenzoate
• IUPAC Traditional name: methyl 3-fluoro-4-methoxybenzoate
• Synonyms: Methyl 3-fluoro-4-methoxybenzoate; 3-Fluoro-4-methoxybenzoic acid methyl ester; Methyl 3-fluoro-4-methoxybenzoate; 3-氟-4-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 369-30-2
• MDL Number: MFCD00215839
• PubChem SID: 162085269
• PubChem CID: 592848

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: 17.019192 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%