2-(Chloromethyl)-5-methyl-1,3-benzoxazole

Base Information

• Chemical Name: 2-(Chloromethyl)-5-methyl-1,3-benzoxazole
• CAS No.: 41014-44-2
• Molecular Formula: C9H8ClNO
• Molecular Weight: 181.622
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60377043
• Wikidata: Q82166067
• Mol file: 41014-44-2.mol

Synonyms:2-(chloromethyl)-5-methyl-1,3-benzoxazole;41014-44-2;2-(CHLOROMETHYL)-5-METHYLBENZO[D]OXAZOLE;2-(chloromethyl)-5-methylbenzoxazole;2-Chloromethyl-5-methyl-benzooxazole;SCHEMBL4063835;DTXSID60377043;HLMSMIKJAZQYJS-UHFFFAOYSA-N;2-chloromethyl-5-methyl-benzoxazole;MFCD07366537;AKOS000321417;AB30939;AT26624;BB 0240665;EN300-1261183;1Z-0812;A914211;J-506305;2-(chloromethyl)-5-methyl-1,3-benzoxazole, AldrichCPR

Chemical Property of 2-(Chloromethyl)-5-methyl-1,3-benzoxazole

Chemical Property:

• Vapor Pressure: 0.0201mmHg at 25°C
• Boiling Point: 260.2°Cat760mmHg
• PKA: 2.45±0.10(Predicted)
• Flash Point: 111.2°C
• PSA: 26.03000
• Density: 1.265g/cm³
• LogP: 2.87500
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 181.0294416
• Heavy Atom Count: 12
• Complexity: 165

Purity/Quality:

98%min ^*data from raw suppliers

2-(Chloromethyl)-5-methyl-1,3-benzoxazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)OC(=N2)CCl

Technology Process of 2-(Chloromethyl)-5-methyl-1,3-benzoxazole

There total 3 articles about 2-(Chloromethyl)-5-methyl-1,3-benzoxazole 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: 75.0%

ethyl chloroacetimidate hydrochloride (36743-66-5) + 3-amino-4-hydroxytoluene (95-84-1) → 2-(chloromethyl)-5-methyl-1,3-benzoxazole (41014-44-2)

Guidance literature:

at 0 ℃; for 6h;

DOI:10.1016/j.bmc.2019.05.032

Reference yield: 33.0%

chloroacetyl chloride (79-04-9) + 3-amino-4-hydroxytoluene (95-84-1) → 2-(chloromethyl)-5-methyl-1,3-benzoxazole (41014-44-2)

Guidance literature:

chloroacetyl chloride; 3-amino-4-hydroxytoluene; In 5,5-dimethyl-1,3-cyclohexadiene; at 0 ℃; for 0.5h;

With triethylamine; In 5,5-dimethyl-1,3-cyclohexadiene; for 3h; Reflux;

Reference yield:

2-chloro-1,1,1-trimethoxyethane (74974-54-2) + 3-amino-4-hydroxytoluene (95-84-1) → 2-(chloromethyl)-5-methyl-1,3-benzoxazole (41014-44-2)

Guidance literature:

2-chloro-1,1,1-trimethoxyethane; 3-amino-4-hydroxytoluene; With acetic acid; for 24h; Reflux;

With sulfuric acid; at 100 ℃; for 2h;

With potassium carbonate; In water;

upstream raw materials:

2-chloro-1,1,1-trimethoxyethane

3-amino-4-hydroxytoluene

ethyl chloroacetimidate hydrochloride

chloroacetyl chloride

Downstream raw materials:

5-Ethyl-6-methyl-3-[(5-methyl-benzooxazol-2-ylmethyl)-amino]-1H-pyridin-2-one

(R)-1-(5-methyl-benzooxazol-2-ylmethyl)-3-((S)-2-phenyl-2-piperidin-1-yl-propionyloxy)-1-azonia-bicydo[2.2.2]octane chloride

C₂₀H₂₁N₅OS

Refernces

• 1、 Liu, Hao,Chen, Li,Zhou, Fei,Zhang, Yun-Xiao,Xu, Ji,Xu, Meng,Bai, Su-Ping. "Anti-oligomerization sheet molecules: Design, synthesis and evaluation of inhibitory activities against α-synuclein aggregation". supporting information. p. 3089 - 3096. Retrieved 2019/06/14.