alpha-Chloro-3-methyl-4-nitrotoluene

Base Information

• Chemical Name: alpha-Chloro-3-methyl-4-nitrotoluene
• CAS No.: 18515-14-5
• Molecular Formula: C8H8 Cl N O2
• Molecular Weight: 185.61
• Hs Code.: 2904909090
• European Community (EC) Number: 242-392-8
• DSSTox Substance ID: DTXSID00171724
• Nikkaji Number: J222.229I
• Wikidata: Q83041866
• Mol file: 18515-14-5.mol

Synonyms:18515-14-5;alpha-Chloro-3-methyl-4-nitrotoluene;3-Methyl-4-nitrobenzyl chloride;4-(chloromethyl)-2-methyl-1-nitrobenzene;EINECS 242-392-8;SCHEMBL550670;DTXSID00171724;AKOS024340689;1-Chloromethyl-3-methyl-4-nitrobenzene;4-chloromethyl-2-methyl-1-nitro-benzene;EN300-1984114

Chemical Property of alpha-Chloro-3-methyl-4-nitrotoluene

Chemical Property:

• Boiling Point: 299.1°Cat760mmHg
• Flash Point: 134.7°C
• PSA: 45.82000
• Density: 1.277g/cm³
• LogP: 3.16520
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 185.0243562
• Heavy Atom Count: 12
• Complexity: 169

Purity/Quality:

98%Min ^*data from raw suppliers

3-METHYL-4-NITROBENZYL CHLORIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of alpha-Chloro-3-methyl-4-nitrotoluene

There total 5 articles about alpha-Chloro-3-methyl-4-nitrotoluene 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:

3-methyl-4-nitrobenzyl alcohol (80866-75-7) → 1,3-dimethyl-6-[4-(3-methyl-4-nitrobenzylpiperazin-1-yl]-2,4(1H,3)-pyrimidinedione hydrochloride + 4-(chloromethyl)-2-methyl-1-nitro-benzene (18515-14-5)

Guidance literature:

With thionyl chloride; In N,N-dimethyl-formamide; toluene;

Reference yield:

3-methyl-4-nitrobenzyl alcohol (80866-75-7) → 4-(chloromethyl)-2-methyl-1-nitro-benzene (18515-14-5)

Guidance literature:

With phosphorus trichloride; In chloroform;

DOI:10.1039/j29670001154

Reference yield:

2,4-dimethylnitrobenzene (89-87-2,156617-89-9,37551-97-6) → 4-(chloromethyl)-2-methyl-1-nitro-benzene (18515-14-5)

Guidance literature:

Multi-step reaction with 4 steps

1: CrO₃, H₂SO₄ / acetic acid

2: H₂SO₄ / aq. ethanol

3: Al(OiPr)3 / propan-2-ol

4: PCl₃ / CHCl₃

With chromium(VI) oxide; sulfuric acid; aluminum isopropoxide; phosphorus trichloride; In ethanol; chloroform; acetic acid; isopropyl alcohol;

DOI:10.1039/j29670001154

upstream raw materials:

3-methyl-4-nitrobenzyl alcohol

2,4-dimethylnitrobenzene

3-methyl-4-nitro-benzaldehyde

Downstream raw materials:

1-(3-methyl-4-nitrobenzyl)-4-(4-trifluoromethyl-phenyl)-1,4-dihydrotetrazol-5-one

4-(3,5-bis-trifluoromethyl-benzyl)-2-methyl-nitrobenzene

1-(3,5-bis-trifluoromethylphenyl)-2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethane

4-(3,5-bis-trifluoromethyl-benzyl)-2-methylaniline

Refernces