3-Hydroxy-4-methyl-2-nitrobenzoic acid

Base Information

• Chemical Name: 3-Hydroxy-4-methyl-2-nitrobenzoic acid
• CAS No.: 6946-15-2
• Molecular Formula: C8H7NO5
• Molecular Weight: 197.147
• Hs Code.: 2918290000
• European Community (EC) Number: 230-105-9
• NSC Number: 53198
• DSSTox Substance ID: DTXSID70219622
• Nikkaji Number: J265.567E
• Wikidata: Q83096584
• Mol file: 6946-15-2.mol

Synonyms:3-Hydroxy-4-methyl-2-nitrobenzoic acid;6946-15-2;3-Hydroxy-4-methyl-2-nitro-benzoic acid;2-NITRO-3-HYDROXY-4-METHYLBENZOIC ACID;EINECS 230-105-9;NSC53198;Benzoic acid,3-hydroxy-4-methyl-2-nitro-;3-HYDROXY-4-METHYL-2-NITROBENZOICACID;SCHEMBL503509;DTXSID70219622;MFCD00007106;NSC 53198;NSC-53198;AKOS015889305;AKOS015890950;AS-11572;CS-0100666;FT-0636302;3-Hydroxy-4-methyl-2-nitrobenzoic acid, 98%

Chemical Property of 3-Hydroxy-4-methyl-2-nitrobenzoic acid

Chemical Property:

• Vapor Pressure: 1.92E-06mmHg at 25°C
• Melting Point: 185-187 °C(lit.)
• Refractive Index: 1.642
• Boiling Point: 379.7 °C at 760 mmHg
• PKA: 2.24±0.25(Predicted)
• Flash Point: 171.1 °C
• PSA: 103.35000
• Density: 1.534 g/cm³
• LogP: 1.83020
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 197.03242232
• Heavy Atom Count: 14
• Complexity: 249

Purity/Quality:

99% ^*data from raw suppliers

3-Hydroxy-4-methyl-2-nitrobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=C(C(=C(C=C1)C(=O)O)[N+](=O)[O-])O

Technology Process of 3-Hydroxy-4-methyl-2-nitrobenzoic acid

There total 5 articles about 3-Hydroxy-4-methyl-2-nitrobenzoic acid 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: 93.4%

3-acetylamino-4-methyl-2-nitrobenzoic acid (7356-52-7) → 3-hydroxy-4-methyl-2-nitro-benzoic acid (6946-15-2)

Guidance literature:

3-acetylamino-4-methyl-2-nitrobenzoic acid; With potassium hydroxide; water; for 48h; Heating / reflux;

With hydrogenchloride; In water; pH=1;

Reference yield:

3-methoxy-4-methyl-2-nitro-benzoic acid (57281-77-3) → 3-hydroxy-4-methyl-2-nitro-benzoic acid (6946-15-2)

Guidance literature:

With hydrogen bromide;

DOI:10.1039/jr9530003646

Reference yield:

3-hydroxy-4-methyl-2-nitro-benzonitrile → 3-hydroxy-4-methyl-2-nitro-benzoic acid (6946-15-2)

Guidance literature:

With sodium hydroxide;

DOI:10.1039/jr9530003646

upstream raw materials:

3-methoxy-4-methyl-2-nitro-benzoic acid

3-acetylamino-4-methyl-2-nitrobenzoic acid

3-hydroxy-4-methylbenzonitrile

Downstream raw materials:

methyl 3-hydroxy-4-methyl-2-nitrobenzoate

2-amino-3-hydroxy-4-methylbenzoic acid

N-[N-(3-hydroxy-4-methyl-2-nitro-benzoyl)-L_s-threonyl]-D-valine methyl ester

N-[N-(3-hydroxy-4-methyl-2-nitro-benzoyl)-L_s-threonyl]-D-alloisoleucine methyl ester