Methyl 4-hydroxy-3-nitrobenzoate

Base Information

• Chemical Name: Methyl 4-hydroxy-3-nitrobenzoate
• CAS No.: 99-42-3
• Molecular Formula: C8H7NO5
• Molecular Weight: 197.147
• Hs Code.: 2918290000
• European Community (EC) Number: 202-755-3
• NSC Number: 28667
• DSSTox Substance ID: DTXSID7059197
• Nikkaji Number: J182.132F
• Wikidata: Q72493555
• Mol file: 99-42-3.mol

Synonyms:Methyl 4-hydroxy-3-nitrobenzoate;99-42-3;Methyl 3-nitro-4-hydroxybenzoate;4-Hydroxy-3-nitrobenzoic acid methyl ester;Benzoic acid, 4-hydroxy-3-nitro-, methyl ester;C8H7NO5;EINECS 202-755-3;NSC 28667;BRN 2115197;3-NITRO-4-HYDROXYBENZOIC ACID METHYL ESTER;MFCD00014695;3-10-00-00378 (Beilstein Handbook Reference);Methyl 3-nitro-4-hydroxy toluate;Methyl4-Hydroxy-3-nitrobenzoate;SCHEMBL531728;4-methoxycarbonyl-2-nitrophenol;DTXSID7059197;methyl-4-hydroxy-3-nitrobenzoat;SCHEMBL16254547;Methyl-4-hydroxy-3-nitrobenzoate;4-(hydroxymethyl)-3-nitrobenzoate;m-Nitro-p-oxybenzoesauremethylester;4'-acetylbiphenyl-4-carboxylicacid;AMY24023;BCP21849;NSC28667;NSC-28667;STK149384;AKOS000121332;CS-W010572;METHYL 4-HYDRO-3-NITROBENZOATE;AC-25710;AS-60895;LS-37647;3-Nitro-4-hydroxy-benzoic acid methyl ester;4-hydroxy-3-nitro-benzoic acid methyl ester;FT-0600310;EN300-18355;I10142;W-100037;Z57479406

Chemical Property of Methyl 4-hydroxy-3-nitrobenzoate

Chemical Property:

• Vapor Pressure: 0.000315mmHg at 25°C
• Melting Point: 74-76 °C
• Refractive Index: 1.4476 (estimate)
• Boiling Point: 311.1 °C at 760 mmHg
• PKA: 5.38±0.14(Predicted)
• Flash Point: 141.9 °C
• PSA: 92.35000
• Density: 1.432 g/cm³
• LogP: 1.61020
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 197.03242232
• Heavy Atom Count: 14
• Complexity: 236

Purity/Quality:

97% ^*data from raw suppliers

Methyl4-hydroxy-3-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36:Wear suitable prot

MSDS Files:

Useful:

• Canonical SMILES: COC(=O)C1=CC(=C(C=C1)O)[N+](=O)[O-]
• Uses: 4-alkoxy-3-nitrobenzoic acids were obtained by the alkylation of methyl 4-hydroxy-3-nitrobenzoate with corresponding n-alkylbromides in 3-pentanone.

Technology Process of Methyl 4-hydroxy-3-nitrobenzoate

There total 10 articles about Methyl 4-hydroxy-3-nitrobenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

methanol (67-56-1) + 3-nitro-4-hydroxybenzoic acid (616-82-0) → methyl (4-hydroxy-3-nitro)benzoate (99-42-3)

Guidance literature:

With sulfuric acid; for 12h; Inert atmosphere; Schlenk technique; Reflux;

DOI:10.1016/j.jorganchem.2013.04.007

Reference yield: 98.0%

methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) → methyl (4-hydroxy-3-nitro)benzoate (99-42-3)

Guidance literature:

With silica supported Al(NO₃)3*9H₂O; In acetone; at 20 ℃; for 0.75h;

DOI:10.2174/1570178612666150108000402

Reference yield: 82.0%

3-nitro-4-hydroxybenzoic acid (616-82-0) + trimethoxonium tetrafluoroborate (420-37-1) → methyl (4-hydroxy-3-nitro)benzoate (99-42-3)

Guidance literature:

With diisopropylamine; In dichloromethane;

DOI:10.1021/jm0602559

upstream raw materials:

methanol

3-nitro-4-hydroxybenzoic acid

methyl 4-hydroxylbenzoate

trimethoxonium tetrafluoroborate

Downstream raw materials:

1-(4-methoxycarbonyl-2-nitro-phenyl)-pyridinium; toluene-4-sulfonate

3-bromo-4-hydroxy-5-nitro-benzoic acid methyl ester

methyl 3-amino-4-hydroxybenzoate

methyl 2-methyl-1,3-benzoxazole-5-carboxylate

Refernces

Chiral gas chromatography as a tool for investigations into illicitly manufactured methylamphetamine

10.1002/chir.20957

The study aims to develop a chiral gas chromatographic method for separating compounds involved in the EMDE synthesis of methylamphetamine, a widely abused stimulant drug. The chemicals involved include ephedrine, pseudoephedrine, chlorinated intermediates, and methylamphetamine, which are the primary compounds of interest in the synthesis process. The researchers used fluorinated acid anhydrides such as trifluoroacetic anhydride (TFAA), pentafluoropropanoic anhydride (PFPA), and heptafluorobutyric anhydride (HFBA) as chemical derivatization reagents to reduce the polarity and basicity of these compounds, thereby improving enantiomeric separations. The study focused on separating the enantiomers of these compounds using a 2,3-di-O-methyl-6-t-butyl silyl-b-cyclodextrin stationary phase (CHIRALDEXTM B-DM) in a gas chromatograph. The results showed that PFPA derivatization effectively separated the enantiomers of pseudoephedrine, methylamphetamine, and chlorinated intermediates within 40 minutes, while TFAA was used for ephedrine enantiomers. The study concludes that this method can help identify the source of starting materials and synthetic routes used in the illicit manufacture of methylamphetamine, particularly distinguishing the Emde route from other methods like Birch reduction and Nagai methods.

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