Description

Ethyl 3-amino-4-fluorobenzoate (CAS No. 455-75-4) is a high-purity fluorinated benzoate ester derivative, widely utilized in pharmaceutical and agrochemical research. With the molecular formula C₉H₁₀FNO₂, this compound features both an amino and a fluorine substituent on the aromatic ring, making it a versatile intermediate for synthesizing complex molecules. Its ethyl ester group enhances solubility in organic solvents, facilitating reactions such as amidation, hydrolysis, and coupling. Ideal for medicinal chemistry, this compound is rigorously tested for quality (≥95% purity by HPLC) and supplied in secure, light-resistant packaging to ensure stability. Suitable for lab-scale and industrial applications, it is a critical building block for drug discovery and material science.

Properties

• CAS Number: 455-75-4
• Complexity: 186
• IUPAC Name: ethyl 3-amino-4-fluoro-benzoate
• InChI: InChI=1S/C9H10FNO2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3
• InChI Key: XRJOTWKQZHOXTM-UHFFFAOYSA-N
• Exact Mass: 183.06955672
• Molecular Formula: C9H10FNO2
• Molecular Weight: 183.18
• SMILES: CCOC(=O)C1=CC(=C(C=C1)F)N
• Topological: 52.3
• Monoisotopic Mass: 183.06955672
• Synonyms: Ethyl 3-amino-4-fluorobenzoate, 455-75-4, DTXSID60593524, DTXCID10544288, Ethyl3-amino-4-fluorobenzoate, ethyl 3-amino-4-fluoro-benzoate, MFCD03840487, 3-amino-4-fluorobenzoic acid ethyl ester, SCHEMBL1127647, XRJOTWKQZHOXTM-UHFFFAOYSA-N, SBB053706, AKOS010053629, CS-W022669, DS-0876, FA70330, 3-Amino-4-fluor-benzoesaeure-aethylester, AC-16590, SY047006, TS-02548, DB-007483, ST50949680, EN300-881532

Application

Ethyl 3-amino-4-fluorobenzoate serves as a key intermediate in the synthesis of fluorinated pharmaceuticals, particularly in the development of kinase inhibitors and antimicrobial agents. Its reactive amino group allows for further functionalization, enabling the creation of diverse heterocyclic compounds. Researchers also employ it in agrochemical studies to design novel pesticides with enhanced efficacy. The fluorine atom contributes to improved metabolic stability in target molecules, making it valuable for optimizing drug candidates.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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