6-Methoxyphthalide

Base Information

• Chemical Name: 6-Methoxyphthalide
• CAS No.: 4741-63-3
• Molecular Formula: C9H8 O3
• Molecular Weight: 164.161
• Hs Code.: 2932209090
• European Community (EC) Number: 661-443-9
• NSC Number: 319476
• DSSTox Substance ID: DTXSID40317624
• Nikkaji Number: J2.445.169K
• Wikidata: Q82072470
• Mol file: 4741-63-3.mol

Synonyms:6-Methoxyphthalide;4741-63-3;6-METHOXY-3H-ISOBENZOFURAN-1-ONE;6-methoxyisobenzofuran-1(3h)-one;6-methoxy-3H-2-benzofuran-1-one;6-methoxy-3 h-isobenzofuran-1-one;6-METHOXY-1,3-DIHYDRO-2-BENZOFURAN-1-ONE;NSC 319476;98879-99-3;6-Methoxyphtalide;NSC319476;SCHEMBL2315303;DTXSID40317624;6-methoxyisobenzofuran-1 (3H)-one;6-Methoxy-2-benzofuran-1(3H)-one;MFCD00094746;1(3H)-Isobenzofuranone, 6-methoxy-;6-Methoxy-3h-isobenzo[b]furan-1-one;AKOS000276905;MB00644;NSC-319476;AS-82934;AM20080863;CS-0332108;FT-0635419;N11857;A827220

Chemical Property of 6-Methoxyphthalide

Chemical Property:

• Vapor Pressure: 2.23E-05mmHg at 25°C
• Melting Point: 119.5-120 °C
• Boiling Point: 360.4°Cat760mmHg
• Flash Point: 150.4°C
• PSA: 35.53000
• Density: 1.262g/cm³
• LogP: 1.36560
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.047344113
• Heavy Atom Count: 12
• Complexity: 190

Purity/Quality:

99% ^*data from raw suppliers

6-METHOXYPHTHALIDE Aldrich ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC2=C(COC2=O)C=C1

Technology Process of 6-Methoxyphthalide

There total 7 articles about 6-Methoxyphthalide 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: 59.0%

3-Methoxybenzoic acid (586-38-9) + 1,1-dibromomethane (74-95-3) → 6-methoxyphthalide (4741-63-3) + C17H16O6 (1562572-53-5)

Guidance literature:

With dipotassium hydrogenphosphate; palladium diacetate; at 140 ℃; for 36h; Sealed tube;

DOI:10.1016/j.molstruc.2013.12.059

Reference yield:

6-methoxy-1-oxo-1,3-dihydroisobenzofuran-3-carboxylic acid (65399-19-1) → 6-methoxyphthalide (4741-63-3) + carbonic-acid (463-79-6)

Guidance literature:

at 180 - 185 ℃;

Reference yield:

potassium 5-methoxy-3-oxo-1,3-dihydroisobenzofuran-1-carboxylate (125218-88-4) → 6-methoxyphthalide (4741-63-3) + N,N-dimethyl-2-(3,4-dimethoxyphenylacetyl)-5-methoxybenzamide (125218-91-9)

Guidance literature:

With 3,4-dimethoxybenzylidenemethylamine methiodide; In dimethyl sulfoxide; at 130 ℃; for 0.166667h;

upstream raw materials:

formaldehyd

3-Methoxybenzoic acid

(2-hydroxymethyl-5-methoxy-phenyl)-methanol

3,4-dimethoxybenzylidenemethylamine methiodide

Downstream raw materials:

6-methoxy-7-chloromethylphthalide

2-cyanomethyl-5-methoxy-benzoic acid

4-methoxyphthalic acid

2-formyl-5-methoxy-benzoic acid

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