1-Chloro-3,5-dimethoxybenzene

Base Information

• Chemical Name: 1-Chloro-3,5-dimethoxybenzene
• CAS No.: 7051-16-3
• Molecular Formula: C8H9ClO2
• Molecular Weight: 172.611
• Hs Code.: 29093090
• European Community (EC) Number: 230-330-2
• NSC Number: 220095
• UNII: GA9MV2ME3L
• DSSTox Substance ID: DTXSID80220784
• Nikkaji Number: J54.871E
• Wikidata: Q72518596
• Mol file: 7051-16-3.mol

Synonyms:1-Chloro-3,5-dimethoxybenzene;7051-16-3;5-Chloro-1,3-dimethoxybenzene;5-Chlororesorcinol dimethyl ether;3,5-Dimethoxychlorobenzene;Benzene, 1-chloro-3,5-dimethoxy-;NSC 220095;1-Chloro-3,5-dimethoxy-benzene;EINECS 230-330-2;BRN 2327304;1,3-dimethoxy-5-chlorobenzene;MFCD00008382;NSC-220095;NSC220095;Benzene,5-dimethoxy-;GA9MV2ME3L;O(C)c1cc(Cl)cc(OC)c1;WLN: GR CO1 EO1;SCHEMBL21263;3,5-dimethoxyphenyl chloride;chloro-3,5-dimethyoxybenzene;WQHNWJBSROXROL-UHFFFAOYSA-;DTXSID80220784;AMY28237;BBL101373;STL555169;TD1305;AKOS005258169;5-Chloro-1,3-dimethoxybenzene, 97%;CS-W017575;FS-3675;5-chlorobenzene-1,3-diol;methoxymethane;AC-28510;LS-29472;FT-0620333;EN300-103454;A836908;Z1255427191

Chemical Property of 1-Chloro-3,5-dimethoxybenzene

Chemical Property:

• Appearance/Colour: White to yellow or pink crystalline powder
• Melting Point: 34-36 °C(lit.)
• Refractive Index: 1.5100 (estimate)
• Boiling Point: 238.2 °C at 760 mmHg
• Flash Point: 92.7 °C
• PSA: 18.46000
• Density: 1.155 g/cm³
• LogP: 2.35720
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: almost transparency in Methanol
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 172.0291072
• Heavy Atom Count: 11
• Complexity: 107

Purity/Quality:

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

1-Chloro-3,5-dimethoxybenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1)Cl)OC
• Description: 5-Chloroesorcinol dimethyl ether is a synthetic intermediate useful for pharmaceutical synthesis.
• Uses: 5-Chloro-1,3-dimethoxybenzene was used in the regioselective synthesis of TMC-264, tricyclic structure having chloro-1H-dibenzo[b,d]pyran-4,6-dione skeleton.

Technology Process of 1-Chloro-3,5-dimethoxybenzene

There total 12 articles about 1-Chloro-3,5-dimethoxybenzene 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: 92.0%

6-amino-5-chloro-1,3-dimethoxybenzene (82485-84-5) → 1-chloro-3,5-dimethoxybenzene (7051-16-3)

Guidance literature:

With hydrogenchloride; hypophosphorous acid; sodium nitrite; In 1,4-dioxane; water; at 0 ℃; for 20h;

Reference yield: 89.0%

4-Chloro-2,6-dimethoxybenzoic acid (90649-95-9) → 1-chloro-3,5-dimethoxybenzene (7051-16-3)

Guidance literature:

With palladium(II) trifluoroacetate; trifluoroacetic acid; In dimethyl sulfoxide; N,N-dimethyl-formamide; at 70 ℃; for 24h;

DOI:10.1021/jo400222c

Reference yield: 81.0%

1,3-Dimethoxybenzene (151-10-0) → 1-chloro-3,5-dimethoxybenzene (7051-16-3)

Guidance literature:

With [bis(acetoxy)iodo]benzene; sodium chloride; for 0.5h;

upstream raw materials:

3-chloro-5-methoxyphenol

dimethyl sulfate

3.5-dimethoxyaniline

3,5-dichloroanisole

Downstream raw materials:

di-methyl ether of 5-n-butyl-resorcinol

1,3-dimethoxy-5-pentylbenzene

4-Chloro-2,6-dimethoxybenzoic acid

3-(2-Chloro-6-hydroxy-4-methoxyphenyl)-1-phenyl-1-propen-3-one

Refernces

• 1、 Murphy, Jaclyn M.,Liao, Xuebin,Hartwig, John F.. "Meta halogenation of 1,3-disubstituted arenes via iridium-catalyzed arene borylation". . p. 15434 - 15435. Retrieved 2008/09/19.
• 2、 Cork, David G.,Hayashi, Nobuyoshi. "Correlation of Reaction Rates with a Substituent Constant Scale Derived from Calculated Electron Densities for a Computer Control Algorithm". . p. 1583 - 1585. Retrieved 2007/10/02.