6-bromo-3H-isobenzofuran-1-one

Base Information

• Chemical Name: 6-bromo-3H-isobenzofuran-1-one
• CAS No.: 19477-73-7
• Molecular Formula: C8H5BrO2
• Molecular Weight: 213.03
• Hs Code.: 29322090
• European Community (EC) Number: 675-315-5
• NSC Number: 95680
• DSSTox Substance ID: DTXSID80294268
• Nikkaji Number: J3.306.301F
• Wikidata: Q72445800
• Mol file: 19477-73-7.mol

Synonyms:6-bromo-3H-isobenzofuran-1-one;19477-73-7;6-bromoisobenzofuran-1(3h)-one;6-bromo-3H-2-benzofuran-1-one;1(3H)-Isobenzofuranone, 6-bromo-;6-Bromophthalide;6-bromo-3 h-isobenzofuran-1-one;6-bromo-1,3-dihydro-2-benzofuran-1-one;MFCD03428561;6-Bromo-2-benzofuran-1(3H)-one;NSC95680;NCIOpen2_006030;SCHEMBL854664;F1967-1689;DTXSID80294268;BCP20630;6-Bromo-3 H -isobenzofuran-1-one;NSC-95680;6-Bromo-2-benzofuran-1(3H)-one #;AKOS015835929;CS-W003083;FS-1833;PB15748;6-BROMO-1(3H)-ISOBENZOFURANONE;AC-23868;SY030534;6-Bromo-3H-isobenzofuran-1-one, AldrichCPR;AM20030265;FT-0653951;EN300-117391;A919591;J-012608;J-518370;Z1258932820

Chemical Property of 6-bromo-3H-isobenzofuran-1-one

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 99.5 °C
• Refractive Index: 1.625
• Boiling Point: 362.44 °C at 760 mmHg
• Flash Point: 172.998 °C
• PSA: 26.30000
• Density: 1.743g/cm³
• LogP: 2.11950
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 211.94729
• Heavy Atom Count: 11
• Complexity: 181

Purity/Quality:

99%, ^*data from raw suppliers

6-Bromo-3H-isobenzofuran-1-one ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=C(C=C(C=C2)Br)C(=O)O1

Technology Process of 6-bromo-3H-isobenzofuran-1-one

There total 13 articles about 6-bromo-3H-isobenzofuran-1-one 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: 99.8%

sodium 5-bromo-2-hydroxymethylbenzoate → 6-bromophthalide (19477-73-7)

Guidance literature:

With hydrogenchloride; In methanol; water; at 20 ℃; for 0.5h; Reagent/catalyst;

Reference yield: 91.0%

→ 6-bromophthalide (19477-73-7)

Guidance literature:

Reference yield: 84.0%

6-aminophthalide (57319-65-0) → 6-bromophthalide (19477-73-7)

Guidance literature:

With hydrogen bromide; copper(I) bromide; sodium nitrite; In water; at 0 ℃; for 0.333333h;

upstream raw materials:

6-aminophthalide

2-benzofuran-1(3H)-one

6-nitrophthalide

4-bromophthalic anhydride

Downstream raw materials:

5-bromo-ortho-formylbenzoic acid

5-bromo-2-bis[5-(tert-butyl)-2-furyl]methylbenzoic acid

5-bromo-2-bis(5-methyl-2-furyl)methylbenzoic acid

1-(2,2-difluorobenzo[d][1,3]dioxol-5-yl)-N-(4-methyl-3-(3-oxo-1,3-dihydroisobenzofuran-5-yl)phenyl)cyclopropanecarboxamide

Refernces

• 1、 Son, Eun Chae,Kim, Seung Yeon,Kim, Sung-Gon. "Squaramide-catalyzed asymmetric intramolecular oxa-michael reaction of α,β-unsaturated carbonyls containing benzyl alcohol: Construction of chiral 1-substituted phthalans". . p. 6826 - 6839. Retrieved 2021/05/29.
• 2、 Zhou, Muxing,Gridneva, Tatiana,Zhang, Zhenfeng,He, Ende,Liu, Yangang,Zhang, Wanbin. "Chiral Bicyclic Imidazole-Catalyzed Acylative Dynamic Kinetic Resolution for the Synthesis of Chiral Phthalidyl Esters". supporting information. p. 1641 - 1645. Retrieved 2020/11/30.