3-methyl-3,4-dihydro-2H-1,4-benzoxazine

Base Information

• Chemical Name: 3-methyl-3,4-dihydro-2H-1,4-benzoxazine
• CAS No.: 32329-20-7
• Deprecated CAS: 113708-92-2
• Molecular Formula: C₉H₁₁NO
• Molecular Weight: 149.192
• Hs Code.: 2934999090
• European Community (EC) Number: 820-169-1
• UNII: LG21YE3V7L
• DSSTox Substance ID: DTXSID8044915
• Nikkaji Number: J1.161.513I
• ChEMBL ID: CHEMBL3183910
• Mol file: 32329-20-7.mol

Synonyms:3-methyl-3,4-dihydro-2H-1,4-benzoxazine;32329-20-7;3-Methyl-3,4-dihydro-2H-benzo[b][1,4]oxazine;2H-1,4-Benzoxazine, 3,4-dihydro-3-methyl-;UNII-LG21YE3V7L;LG21YE3V7L;3,4-dihydro-3-methyl-2H-1,4-benzoxazine;DTXSID8044915;3-METHYL-3,4-DIHYDRO-2H-BENZO[1,4]OXAZINE;SCHEMBL1146635;CHEMBL3183910;DTXCID6024915;BSDVKBWLRCKPFB-UHFFFAOYSA-N;BCP14442;Tox21_301241;MFCD01935996;AKOS005070238;3J-356S;AB10564;2,3-dihydro-3-methyl-1,4-benzoxazine;NCGC00256302-01;AM803695;CAS-32329-20-7;CS-0037800;FT-0680283;EN300-93875;(rs)-3-methyl-3,4-dihydro-2h-[1,4]benzoxazine;A875649;(RS)-3-Methyl-3,4-dihydro-2H-benzo[1,4]oxazine;J-512847;F1905-6501;Z1201621516

Chemical Property of 3-methyl-3,4-dihydro-2H-1,4-benzoxazine

Chemical Property:

• Vapor Pressure: 0.0171mmHg at 25°C
• Melting Point: 98-100°C
• Boiling Point: 216.7°Cat760mmHg
• PKA: 4.44±0.40(Predicted)
• Flash Point: 62.2°C
• PSA: 21.26000
• Density: 1.078g/cm³
• LogP: 2.01740
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 149.084063974
• Heavy Atom Count: 11
• Complexity: 138

Purity/Quality:

98%Min ^*data from raw suppliers

3-Methyl-3,4-dihydro-2H-1,4-benzoxazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1COC2=CC=CC=C2N1

Technology Process of 3-methyl-3,4-dihydro-2H-1,4-benzoxazine

There total 20 articles about 3-methyl-3,4-dihydro-2H-1,4-benzoxazine 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%

1-(2-nitrophenoxy)-propan-2-one (5330-66-5) → (RS)-3-methyl-3,4-dihydro-2H-[1,4]benzoxazine (32329-20-7,113708-92-2)

Guidance literature:

With hydrogen; sodium hydroxide; Amperkat SK Ni-Mo 3706 from HC Starck; In methanol; toluene; at 40 ℃; for 1h; under 165017 Torr; pH=8 - 9; Product distribution / selectivity; Autoclave;

Reference yield: 92.0%

1-(2-aminophenoxy)propan-2-ol (854666-04-9) → (RS)-3-methyl-3,4-dihydro-2H-[1,4]benzoxazine (32329-20-7,113708-92-2)

Guidance literature:

With chloro(p-cymene)[(S)-2-(2-(diphenylphosphanyl)-phenyl)-4-phenyl-4,5-dihydrooxazole]ruthenium(II) chloride; potassium tert-butylate; In toluene; at 110 ℃; for 24h; Inert atmosphere;

DOI:10.1021/acscatal.6b00175

Reference yield: 92.0%

C14H19NO4 → (RS)-3-methyl-3,4-dihydro-2H-[1,4]benzoxazine (32329-20-7,113708-92-2)

Guidance literature:

With triethylsilane; aluminium(III) triflate; In acetonitrile; at 80 ℃; for 0.166667h;

DOI:10.1021/jo501824z

upstream raw materials:

1-(2-nitrophenoxy)-propan-2-one

N-(1-Methyl-2-phenoxy-ethyl)-hydroxylamine

C₁₁H₁₅NO₃

hydrogenchloride

Downstream raw materials:

N-[N'-tosyl-(2S)-propyl]-(3R)-2,3-dihydro-3-methyl-4H-1,4-benzoxazine

N-cyclohexyl-3,7-dihydro-3-methyl-7-oxo-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxamide

Refernces

• 1、 Guo, Ke-Liang,Zhao, Li-Xia,Wang, Zi-Wei,Rong, Shu-Zhe,Zhou, Xiao-Lin,Gao, Shuang,Fu, Ying,Ye, Fei. "Design, synthesis and evaluation of novel trichloromethyl dichlorophenyl triazole derivatives as potential safener". . . Retrieved 2019/10/22.
• 2、 Pan, Yixiao,Chen, Changjun,Xu, Xin,Zhao, Haoqiang,Han, Jiahong,Li, Huanrong,Xu, Lijin,Fan, Qinghua,Xiao, Jianliang. "Metal-free tandem cyclization/hydrosilylation to construct tetrahydroquinoxalines". supporting information. p. 403 - 411. Retrieved 2018/02/07.