3-Methyl-2-benzoxazolinone

Base Information

• Chemical Name: 3-Methyl-2-benzoxazolinone
• CAS No.: 21892-80-8
• Molecular Formula: C8H7NO2
• Molecular Weight: 149.149
• Hs Code.: 29349990
• European Community (EC) Number: 625-418-6
• DSSTox Substance ID: DTXSID60176295
• Nikkaji Number: J65.957F
• Wikidata: Q72488045
• ChEMBL ID: CHEMBL14696
• Mol file: 21892-80-8.mol

Synonyms:3-Methyl-2-benzoxazolinone;21892-80-8;3-methylbenzo[d]oxazol-2(3H)-one;3-methyl-1,3-benzoxazol-2-one;3-Methylbenzoxazolone;3-Methyl-3H-benzoxazol-2-one;3-Methyl-Benzoxazolinone;N-Methylbenzoxazolone;3-Methyl-2(3H)-benzoxazolone;2-BENZOXAZOLINONE, 3-METHYL-;BRN 0131018;2(3H)-Benzoxazolone, 3-methyl-;3-methyl-1,3-benzoxazol-2(3H)-one;3-Methylbenzoxazolinone;Benzoxazolinone,3-Methyl-;MFCD00748831;CHEMBL14696;SCHEMBL170140;3-Methylbenzoxazol-2(3H)-one;3-Methyl-3H-benzooxazol-2-one;DTXSID60176295;3-Methyl-2-benzoxazolinone, 98%;STK246980;3-methylbenzo[d]oxazol-2 (3H)-one;AKOS000511169;AC-22504;LS-42304;PS-11798;EU-0067769;FT-0638160;3-methyl-2,3-dihydro-1,3-benzoxazol-2-one;D87899;A815733;J-014334

Chemical Property of 3-Methyl-2-benzoxazolinone

Chemical Property:

• Appearance/Colour: pink to light brown crystalline powder
• Vapor Pressure: 0.0433mmHg at 25°C
• Melting Point: 82-86 °C
• Refractive Index: 1.584
• Boiling Point: 238.073 °C at 760 mmHg
• PKA: -0.47±0.20(Predicted)
• Flash Point: 97.784 °C
• PSA: 35.14000
• Density: 1.273 g/cm³
• LogP: 1.13150
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 149.047678466
• Heavy Atom Count: 11
• Complexity: 181

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Methyl-2-benzoxazolinone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CN1C2=CC=CC=C2OC1=O

Technology Process of 3-Methyl-2-benzoxazolinone

There total 5 articles about 3-Methyl-2-benzoxazolinone 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: 89.0%

2-amino-phenol (95-55-6) + carbonic acid dimethyl ester (616-38-6) → 2-Benzoxazolinone (59-49-4) + 3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8)

Guidance literature:

With lead acetate; at -0.15 ℃; for 0.5h;

DOI:10.1006/jcat.2000.3075

Reference yield: 76.0%

(2-oxobenzoxazolin-3-ylmethyl)triphenylphosphonium chloride (25361-64-2) → 3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) + 3-vinylbenzoxazole-2-one (22156-08-7) + Triphenylphosphine oxide (791-28-6)

Guidance literature:

With formaldehyd; sodium carbonate; In chloroform; water; for 1h; Ambient temperature;

DOI:10.1007/BF00568378

Reference yield: 25.0%

2-amino-phenol (95-55-6) + carbonic acid dimethyl ester (616-38-6) → 2-Benzoxazolinone (59-49-4) + 3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) + 2-methoxy-N,N-dimethyl-benzenamine (700-75-4)

Guidance literature:

With lead acetate; at 199.85 ℃; for 3h;

DOI:10.1006/jcat.2000.3075

upstream raw materials:

formaldehyd

(2-oxobenzoxazolin-3-ylmethyl)triphenylphosphonium chloride

(2-hydroxy-phenyl)-methyl-carbamic acid phenyl ester

2-amino-phenol

Downstream raw materials:

3-methylbenzoxazole-2-thione

o-(N-methylamino)phenol

2,3-dihydro-3,5-dimethyl-2,7-dioxo-cyclopentabenzoxazole

2,3-dihydro-3,7-dimethyl-2,5-dioxocyclopenta(f)benzoxazol

Refernces

• 1、 Giyasov, K.,Aliev, N. A.,Kadyrov, Ch. Sh.. "BENZOXAZOLINONES. II. SYNTHESIS OF 3-VINYLBENZOXAZOLINONES AND 3-VINYLBENZOXAZOLINETHIONE". . p. 403 - 405. Retrieved 2007/10/02.