3(2H)-Benzofuranone, 7-hydroxy-2,2-dimethyl-

Base Information

• Chemical Name: 3(2H)-Benzofuranone, 7-hydroxy-2,2-dimethyl-
• CAS No.: 17781-16-7
• Molecular Formula: C10H10O3
• Molecular Weight: 178.188
• Hs Code.: 2932999099
• European Community (EC) Number: 621-939-8
• DSSTox Substance ID: DTXSID1041556
• Nikkaji Number: J10.192C
• Wikidata: Q72486930
• Mol file: 17781-16-7.mol

Synonyms:17781-16-7;3(2H)-Benzofuranone, 7-hydroxy-2,2-dimethyl-;3-Ketocarbofuran phenol;Carbofuranphenol-3-keto;7-Hydroxy-2,2-dimethylbenzofuran-3-one;7-hydroxy-2,2-dimethyl-1-benzofuran-3-one;7-Hydroxy-2,2-dimethyl-1-benzofuran-3(2H)-one;7-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-3-one;3-KETOCARBOFURANPHENOL;Carbofuran 3-keto 7-phenol;SCHEMBL5080247;DTXSID1041556;AKOS006272446;7-Hydroxy-2,2-dimethyl-benzofuran-3-one;2,3-dihydro-2,2-dimethyl-7-benzofuranol-3-one;J-011322;2,3-Dihydro-7-hydroxy-2,2-dimethyl-3-ketobenzofuran;4-Formylphenylboronic acid,neopentylglycolcyclic ester

Chemical Property of 3(2H)-Benzofuranone, 7-hydroxy-2,2-dimethyl-

Chemical Property:

• Vapor Pressure: 0.000251mmHg at 25°C
• Refractive Index: 1.568
• Boiling Point: 314.5 °C at 760 mmHg
• Flash Point: 127.3 °C
• PSA: 46.53000
• Density: 1.246g/cm³
• LogP: 1.74590
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 234

Purity/Quality:

98%min ^*data from raw suppliers

Carbofuranphenol-3-keto ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi; N
• Hazard Codes: Xi,N
• Statements: 36/37/38-51/53
• Safety Statements: 26-36/37-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=O)C2=C(O1)C(=CC=C2)O)C
• Uses: Carbofuranphenol-3-keto can be used in biological study of comparison of free and bound aroma compounds in peel and seed kernel of Rosa roxburghii Tratt.

Technology Process of 3(2H)-Benzofuranone, 7-hydroxy-2,2-dimethyl-

There total 6 articles about 3(2H)-Benzofuranone, 7-hydroxy-2,2-dimethyl- 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: 96.0%

2,3-dihydro-3-oxo-2,2-dimethylbenzofuran-7-yl methylcarbamate (16709-30-1) → 2,3-dihydro-3-oxo-2,2-dimethylbenzofuran-7-ol (17781-16-7)

Guidance literature:

With potassium hydroxide; In ethanol; at 40 - 45 ℃; for 2h;

DOI:10.1021/jf980347+

Reference yield:

carbosulfan (55285-14-8) → 3-Hydroxycarbofuran (16655-82-6) + 2,3-dihydro-2,2-dimethylbenzofuran-7-ol (1563-38-8) + 2,3-dihydro-2,2-dimethyl-7-benzofuranol methylcarbamate (1563-66-2) + 2,3-dihydro-3-oxo-2,2-dimethylbenzofuran-7-ol (17781-16-7) + 2,3-dihydro-3-oxo-2,2-dimethylbenzofuran-7-yl methylcarbamate (16709-30-1) + C20H32N2O4S (1260117-81-4) + dibutylamine (111-92-2) + 2,3-dihydro-3-hydroxy-2,2-dimethylbenzofuran-7-ol (17781-15-6)

Guidance literature:

With liver microsomal protein; NADPH; In dimethyl sulfoxide; at 37 ℃; pH=7.4; Reagent/catalyst; Kinetics; aq. phosphate buffer; Enzymatic reaction;

DOI:10.1016/j.cbi.2010.03.024

Reference yield:

2,3-dihydro-2,2-dimethyl-7-benzofuranol methylcarbamate (1563-66-2) → 2,3-dihydro-2,2-dimethylbenzofuran-7-ol (1563-38-8) + 2,3-dihydro-3-oxo-2,2-dimethylbenzofuran-7-ol (17781-16-7) + 2,3-dihydro-2,2-dimethylbenzofuran-7-yl formate + 2,3-dihydro-3-hydroxy-2,2-dimethylbenzofuran-7-ol (17781-15-6)

Guidance literature:

With dihydrogen peroxide; iron; sodium chloride; In water; at 25 ℃; Further Variations:; Temperatures; Activation energy; Product distribution; Electrolysis;

DOI:10.1021/jf034311f

upstream raw materials:

2,3-dihydro-3-oxo-2,2-dimethylbenzofuran-7-yl methylcarbamate

2,3-dihydro-2,2-dimethyl-7-benzofuranol methylcarbamate

2,3-dihydro-2,2-dimethylbenzofuran-7-ol

benzoyl chloride

Downstream raw materials:

benzyloxymethylcarbamic acid 2,2-dimethyl-3-oxo-2,3-dihydrobenzofuran-7-yl ester

hydroxymethylcarbamic acid 2,2-dimethyl-3-oxo-2,3-dihydrobenzofuran-7-yl ester

Refernces

• 1、 Wang, Qiquan,Lemley, Ann T.. "Competitive degradation and detoxification of carbamate insecticides by membrane anodic fenton treatment". . p. 5382 - 5390. Retrieved 2007/10/03.
• 2、 Keserue, Gyoergy M.,Balogh, Gyoergy,Czudor, Iren,Karancsi, Tamas,Feher, Andras,Bertok, Bela. "Chemical models of cytochrome P450 catalyzed insecticide metabolism. Application to the oxidative metabolism of carbamate insecticides". . p. 762 - 769. Retrieved 2007/10/03.