methyl 2-fluoro-6-methoxybenzoate

• ChemBase ID: 93485
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: O(C(=O)c1c(cccc1OC)F)C
• Canonical SMILES: COC(=O)c1c(F)cccc1OC
• InChI: InChI=1S/C9H9FO3/c1-12-7-5-3-4-6(10)8(7)9(11)13-2/h3-5H,1-2H3
• InChIKey: WOKPPDUGASITJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-fluoro-6-methoxybenzoate
• IUPAC Traditional name: methyl 2-fluoro-6-methoxybenzoate
• Synonyms: 2-Fluoro-6-methoxybenzoic acid methyl ester; Methyl 2-fluoro-6-methoxybenzoate; Methyl 2-fluoro-6-methoxybenzoate; 2-氟-6-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 178747-79-0
• MDL Number: MFCD03788537
• PubChem SID: 162080170
• PubChem CID: 2779314

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: 17.022734 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5010

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 98%