methyl 4-fluoro-2-methoxybenzoate

• ChemBase ID: 180432
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: C(=O)(c1c(cc(cc1)F)OC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1OC)F
• InChI: InChI=1S/C9H9FO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,1-2H3
• InChIKey: LJUAEPNTXDJBRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-fluoro-2-methoxybenzoate
• IUPAC Traditional name: methyl 4-fluoro-2-methoxybenzoate
• Synonyms: 4-Fluoro-2-methoxybenzoic acid methyl ester; 4-Fluoro-2-methoxybenzoic acid methyl ester; Methyl 4-fluoro-2-methoxybenzoate; 4-氟-2-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 204707-42-6
• MDL Number: MFCD06203990
• PubChem SID: 164236342
• PubChem CID: 10241478

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: 17.020817 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97+%; 98%