2-Methyl-4-nitrobenzoyl chloride

Base Information

• Chemical Name: 2-Methyl-4-nitrobenzoyl chloride
• CAS No.: 30459-70-2
• Molecular Formula: C8H6ClNO3
• Molecular Weight: 199.594
• UNII: 5QGJ24W3A9
• DSSTox Substance ID: DTXSID30511351
• Wikidata: Q82370102
• Mol file: 30459-70-2.mol

Synonyms:2-Methyl-4-nitrobenzoyl chloride;30459-70-2;Benzoyl chloride, 2-methyl-4-nitro-;o-Toluoyl chloride, 4-nitro-;5QGJ24W3A9;SCHEMBL1291507;2-Methyl-4-nitrobenzoylchloride;4-Nitro-2-methylbenzoyl chloride;DTXSID30511351;LMDIDOFTXQERLH-UHFFFAOYSA-N;2-Methyl-4-nitro-benzoyl chloride;MFCD16117659;ZB1807;AKOS011107090;FT-0699585;EN300-113061;A849903

Chemical Property of 2-Methyl-4-nitrobenzoyl chloride

Chemical Property:

• Melting Point: 34 °C
• Boiling Point: 149-153 °C(Press: 14 Torr)
• PSA: 62.89000
• Density: 1.386±0.06 g/cm3(Predicted)
• LogP: 2.80540
• Storage Temp.: Room Temperature, under inert atmosphere
• Solubility.: Dichloromethane
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 199.0036207
• Heavy Atom Count: 13
• Complexity: 226

Purity/Quality:

97% ^*data from raw suppliers

2-Methyl-4-nitrobenzoylchloride 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)[N+](=O)[O-])C(=O)Cl
• Uses: 2-Methyl-4-nitrobenzoyl Chloride is an intermediate in the synthesis of 7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-one(C366123) ; which is an intermediate in synthesizing Tolvaptan-d7 (T536652), a labelled Tolvaptan (T536650). It is a selective, competitive arginine vasopressin V2 receptor antagonist used to treat hyponatremia (low blood sodium levels) associated with congestive heart failure, cirrhosis, and the syndrome of inappropriate antidiuretic hormone (SIADH).

Technology Process of 2-Methyl-4-nitrobenzoyl chloride

There total 2 articles about 2-Methyl-4-nitrobenzoyl chloride 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: 90.0%

2-methyl-4-nitrobenzoic acid (1975-51-5) → 2-methyl-4-nitrobenzoyl chloride (30459-70-2)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; at 80 ℃;

Reference yield:

→ 2-methyl-4-nitrobenzoyl chloride (30459-70-2)

Guidance literature:

DOI:10.1002/jps.2600591007

Reference yield: 100.0%

methanol (67-56-1) + 2-methyl-4-nitrobenzoyl chloride (30459-70-2) → methyl 2-methyl-4-nitrobenzoate (62621-09-4)

Guidance literature:

In dichloromethane; at 0 ℃; for 0.5h;

upstream raw materials:

2-methyl-4-nitrobenzoic acid

Downstream raw materials:

diethyl N-(2-methyl-4-nitrobenzoyl)-L-glutamate

2-Methyl-4-nitro-benzoic acid 3-tert-butylamino-2-hydroxy-propyl ester

N-(4-Methoxy-phenyl)-2-methyl-4-nitro-benzamide

2-Diazo-1-(2-methyl-4-nitro-phenyl)-ethanone