4-Chloromethyl-7-methyl-chromen-2-one

Base Information

• Chemical Name: 4-Chloromethyl-7-methyl-chromen-2-one
• CAS No.: 41295-51-6
• Molecular Formula: C11H9 Cl O2
• Molecular Weight: 208.644
• Hs Code.: 2932209090
• European Community (EC) Number: 835-974-3
• DSSTox Substance ID: DTXSID80358652
• Wikidata: Q82139384
• Mol file: 41295-51-6.mol

Synonyms:41295-51-6;4-Chloromethyl-7-methyl-chromen-2-one;4-(chloromethyl)-7-methyl-2H-chromen-2-one;4-(chloromethyl)-7-methylchromen-2-one;SCHEMBL5969658;4-chloromethyl-7-methylcoumarin;DTXSID80358652;MFCD03848130;STK803539;AKOS000266990;CS-0219875;EN300-05184;VU0510303-1;4-(Chloro-Methyl)-7-methyl-2h-Benzopyran-2-one;SR-01000042302;4-(Chloromethyl)-7-methyl-2H-1-benzopyran-2-one;J-513701;SR-01000042302-1;Z56907604;F3139-1695

Chemical Property of 4-Chloromethyl-7-methyl-chromen-2-one

Chemical Property:

• Vapor Pressure: 5.1E-05mmHg at 25°C
• Boiling Point: 348.3°Cat760mmHg
• Flash Point: 184.1°C
• PSA: 30.21000
• Density: 1.273g/cm³
• LogP: 2.84020
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 208.0291072
• Heavy Atom Count: 14
• Complexity: 273

Purity/Quality:

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

4-(chloromethyl)-7-methyl-2H-chromen-2-one ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)C(=CC(=O)O2)CCl

Technology Process of 4-Chloromethyl-7-methyl-chromen-2-one

There total 6 articles about 4-Chloromethyl-7-methyl-chromen-2-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: 90.0%

ethyl (2-chloroaceto)acetate (638-07-3) + 3-methyl-phenol (108-39-4) → 4-(chloromethyl)-7-methyl-2H-chromen-2-one (41295-51-6)

Guidance literature:

With sulfuric acid; In water; at 20 ℃; for 17h;

DOI:10.1007/s00726-010-0492-8

Reference yield:

4-Hydroxymethyl-7-methylcoumarin (84097-07-4) → 4-(chloromethyl)-7-methyl-2H-chromen-2-one (41295-51-6)

Guidance literature:

With phosphorus pentachloride; In benzene; for 4h; Heating;

Reference yield:

4,7-dimethyl-coumarin (14002-90-5) → 4-(chloromethyl)-7-methyl-2H-chromen-2-one (41295-51-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 80 percent / SeO₂ / xylene / 12 h / Heating

2: 0.4 g / NaBH₄ / methanol / 0.5 h / T < 40 deg C

3: 0.45 g / PCl₅ / benzene / 4 h / Heating

With sodium tetrahydroborate; selenium(IV) oxide; phosphorus pentachloride; In methanol; xylene; benzene;

upstream raw materials:

7-methylcoumarin-4-acetic acid

4-Hydroxymethyl-7-methylcoumarin

ethyl (2-chloroaceto)acetate

3-methyl-phenol

Downstream raw materials:

4-Piperidinomethyl-7-methylcoumarin

N-benzyloxycarbonyl-L-phenylalanine (7-methylcoumarin-4-yl)methyl ester

4-(azepan-1-ylmethyl)-7-methylchromen-2-one

4-Anilinomethyl-7-methylcoumarin