4-Ethoxycarbonylmethylsulfanyl-2-fluoro-5-nitro-benzoic acid ethyl ester CAS 911485-85-3

Purity 97%+In StockPharmaceutical Standards
CAS No.911485-85-3
Molecular FormulaC13H14FNO6S
Molecular Weight331.32 g/mol
CategoryPharmaceutical Standards / API Standards
AvailabilityIn Stock

Chemical Structure

4-Ethoxycarbonylmethylsulfanyl-2-fluoro-5-nitro-benzoic acid ethyl ester CAS 911485-85-3 chemical structure

Description

The occurrence of 4-Ethoxycarbonylmethylsulfanyl-2-fluoro-5-nitro-benzoic acid ethyl ester is closely related to a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, fluorine substitution in its molecular formula, which determines its behaviour during synthesis, purification, or degradation.

4-Ethoxycarbonylmethylsulfanyl-2-fluoro-5-nitro-benzoic acid ethyl ester (CAS 911485-85-3) is a high-purity analytical reference standard with the molecular formula C13H14FNO6S and a molecular weight of 331.32 g/mol.

Structurally, 4-Ethoxycarbonylmethylsulfanyl-2-fluoro-5-nitro-benzoic acid ethyl ester (C13H14FNO6S) contains a nitrogen-containing heterocyclic scaffold, an amide group, a sulfone group, a hydroxyl group, an ether linkage, fluorine substitution. The molecule exhibits a degree of unsaturation (DBE) of 7.0, corresponding to approximately 7 ring(s) or double-bond equivalent(s). With a molecular weight of 331.32 g/mol, it falls into the moderately-high-molecular-weight range. Nitrogen-containing functional groups confer excellent ionization efficiency in positive-ion electrospray (ESI) mode, making the compound well suited to LC-MS/MS analysis.

Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.

The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.

Physical & Chemical Properties

Molecular FormulaC13H14FNO6S
Molecular Weight331.32 g/mol
Purity97%+
StorageStore at 2-8°C, protect from light, keep sealed and dry
Solubility (reference)Soluble in methanol, acetonitrile, DMSO, water (slightly soluble)
StabilityMay oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions
Degree of Unsaturation (DBE)7.0
UV AbsorptionUV-absorbing
Structural FeaturesAromatic ring present
CAS Registry Year (est.)1987
Halogen ContentF-containing
Nitrogen Atoms1
Sulfur Atoms1

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