methyl 3-fluoro-2-methoxybenzoate

• ChemBase ID: 296847
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: COc1c(cccc1F)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1OC)F
• InChI: InChI=1S/C9H9FO3/c1-12-8-6(9(11)13-2)4-3-5-7(8)10/h3-5H,1-2H3
• InChIKey: PXGWESGJXYODOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoro-2-methoxybenzoate
• IUPAC Traditional name: methyl 3-fluoro-2-methoxybenzoate
• Synonyms: 3-Fluoro-2-methoxybenzoic acid methyl ester; Methyl 3-fluoro-2-methoxybenzoate; 3-氟-2-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 106428-04-0
• MDL Number: MFCD09753133
• PubChem SID: 180682378
• PubChem CID: 19862628

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: 17.02181 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4980

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%