3-Bromophthalide

Base Information

• Chemical Name: 3-Bromophthalide
• CAS No.: 6940-49-4
• Deprecated CAS: 75289-01-9
• Molecular Formula: C8H5BrO2
• Molecular Weight: 213.03
• Hs Code.: 2932999099
• European Community (EC) Number: 230-084-6
• NSC Number: 60137
• DSSTox Substance ID: DTXSID20884304
• Nikkaji Number: J28.207C
• Mol file: 6940-49-4.mol

Synonyms:3-Bromophthalide;6940-49-4;3-bromoisobenzofuran-1(3H)-one;Phthalidyl bromide;3-bromo phthalide;2-Bromophthalide;3-Bromo-1(3H)-isobenzofuranone;3-bromo-3H-2-benzofuran-1-one;1(3H)-Isobenzofuranone, 3-bromo-;bromophthalide;C8H5BrO2;1(3H)-Isobenzofuranone, bromo-;3-BROMO-PHTHALIDE;3-bromo-3H-isobenzofuran-1-one;EINECS 230-084-6;MFCD00040520;NSC 60137;3-bromophtalide;3-bromophthalid;NSC60137;3-bromo-1,3-dihydro-2-benzofuran-1-one;(+/-)-3-Bromophthalide;3-bromo-1-isobenzofuranone;SCHEMBL304982;C8-H5-Br-O2;SCHEMBL12991705;DTXSID20884304;3-bromo-2-benzofuran-1(3H)-one;AMY30555;3-bromanyl-3H-2-benzofuran-1-one;AC7915;NSC-60137;1H-Isobenzofuran-3-on-1-yl Bromide;AKOS005216059;AKOS016842775;s10466;(+/-)-3-Bromo-1(3H)-isobenzofuranone;AS-14530;SY036169;B1068;CS-0044779;FT-0615239;A19065;EN300-7361158;A844866;W-104627;(1-Methyl-1H-benzoimidazol-2-yl)aceticacidethylester

Chemical Property of 3-Bromophthalide

Chemical Property:

• Appearance/Colour: Light yellow solid
• Vapor Pressure: 0.000751mmHg at 25°C
• Melting Point: 86 °C
• Refractive Index: 1.639
• Boiling Point: 306.9 °C at 760 mmHg
• Flash Point: 139.4 °C
• PSA: 26.30000
• Density: 1.768 g/cm³
• LogP: 2.25050
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Solubility.: soluble in Methanol
• XLogP3: 1.9
• 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

3-Bromophthalide >98.0%(T) ^*data from reagent suppliers

Safty Information:

• Statements: 38-41
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(OC2=O)Br

Technology Process of 3-Bromophthalide

There total 11 articles about 3-Bromophthalide 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: 97.0%

2-benzofuran-1(3H)-one (87-41-2) → 3-Bromophthalide (6940-49-4)

Guidance literature:

With N-Bromosuccinimide; In tetrachloromethane;

Reference yield: 70.6%

2-benzofuran-1(3H)-one (87-41-2) + sodium hydrogencarbonate (144-55-8) → 3-Bromophthalide (6940-49-4)

Guidance literature:

In Cl₄ Cl; water;

Reference yield: 67.9%

3-chloro-1(3H)-isobenzofuranone (6295-21-2) → 3-Bromophthalide (6940-49-4)

Guidance literature:

3-chloro-1(3H)-isobenzofuranone; With sodium bromide; In tetrachloromethane; water; at 80 ℃; for 6h;

With dihydrogen peroxide; In tetrachloromethane; water;

upstream raw materials:

2-benzofuran-1(3H)-one

o-phthalic dicarboxaldehyde

bromine

sodium hydrogencarbonate

Downstream raw materials:

3-ethoxy-3H-isobenzofuran-1-one

phthalazone

3,3'-oxy-di-phthalide

o-carboxybenzaldehyde