2-Methyl-5-nitrobenzoyl chloride

Base Information

• Chemical Name: 2-Methyl-5-nitrobenzoyl chloride
• CAS No.: 64688-68-2
• Molecular Formula: C8H6 Cl N O3
• Molecular Weight: 199.594
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID60403275
• Nikkaji Number: J32.745J
• Wikidata: Q72493518
• Mol file: 64688-68-2.mol

Synonyms:2-methyl-5-nitrobenzoyl chloride;64688-68-2;Benzoyl chloride, 2-methyl-5-nitro- (9CI);2-methyl-5-nitro-benzoyl Chloride;5-Nitro-o-toluoyl chloride;SCHEMBL510143;DTXSID60403275;IZBCECJKBKJUIM-UHFFFAOYSA-N;MFCD03701211;AKOS010543806;FT-0672005;D79710;J-510008

Chemical Property of 2-Methyl-5-nitrobenzoyl chloride

Chemical Property:

• Melting Point: 52-53°C
• Boiling Point: 110-115°C/0.5
• PSA: 62.89000
• Density: 1.386±0.06 g/cm3(Predicted)
• LogP: 2.80540
• XLogP3: 3.1
• 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:

98%Min ^*data from raw suppliers

2-Methyl-5-nitrobenzoylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)Cl
• Uses: 2-Methyl-5-nitrobenzoyl Chloride (cas# 64688-68-2) is a compound useful in organic synthesis.

Technology Process of 2-Methyl-5-nitrobenzoyl chloride

There total 5 articles about 2-Methyl-5-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: 100.0%

5-nitro-o-toluic acid (1975-52-6) → 2-methyl-5-nitrobenzoyl chloride (64688-68-2)

Guidance literature:

With thionyl chloride; N,N-dimethyl-formamide; for 4h; Inert atmosphere; Reflux;

Reference yield:

ortho-methylbenzoic acid (118-90-1) → 2-methyl-5-nitrobenzoyl chloride (64688-68-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 51 percent / KNO₃; H₂SO₄ / 0 °C

2: SOCl₂ / 2 h / 80 °C

With thionyl chloride; sulfuric acid; potassium nitrate;

DOI:10.1021/jm0702938

Reference yield:

methyl 2-methyl-5-nitrobenzoate (77324-87-9) → 2-methyl-5-nitrobenzoyl chloride (64688-68-2)

Guidance literature:

Multi-step reaction with 2 steps

1: NaOH; H₂O

2: SOCl₂

With sodium hydroxide; thionyl chloride; water; 1: Hydrolysis / 2: Substitution;

DOI:10.1021/ol006157d

upstream raw materials:

5-nitro-o-toluic acid

ortho-methylbenzoic acid

methyl 2-methyl-5-nitrobenzoate

2-cyano-4-nitrotoluene

Downstream raw materials:

2-methyl-5-nitro-N-(4-acetoxyphenyl)benzamide

4-nitrophenyl 6-methyl-3-nitrobenzoate

C₉H₉N₃O₄

2-methyl-5-nitrophenylacetic acid benzyl ester