4-Bromoanisole

Base Information

• Chemical Name: 4-Bromoanisole
• CAS No.: 104-92-7
• Molecular Formula: C7H7BrO
• Molecular Weight: 187.036
• Hs Code.: DERIVATION
• European Community (EC) Number: 203-252-1
• NSC Number: 8042
• UNII: U430F901J9
• DSSTox Substance ID: DTXSID2059308
• Nikkaji Number: J5.038E
• Wikipedia: 4-Bromoanisole
• Wikidata: Q4973725
• Mol file: 104-92-7.mol

Synonyms:4-BROMOANISOLE;1-Bromo-4-methoxybenzene;104-92-7;p-Bromoanisole;4-Methoxybromobenzene;Benzene, 1-bromo-4-methoxy-;Anisyl bromide;p-Anisyl bromide;p-Bromanisole;4-Methoxyphenyl bromide;Anisole, p-bromo-;p-Methoxybromobenzene;p-Methoxyphenyl bromide;4-Methoxy-1-bromobenzene;p-Bromophenyl methyl ether;para-bromoanisole;4-Bromoanisol;C7H7BrO;4-bromo anisole;4-anisyl bromide;1-bromo-4-methoxy-benzene;NSC 8042;4-Bromoanisole-d3;p-Bromomethoxybenzene;4-bromomethoxybenzene;EINECS 203-252-1;AI3-01295;UNII-U430F901J9;NSC-8042;U430F901J9;EC 203-252-1;4-bromo-1-methoxybenzene;4bromoanisole;monobromoanisole;p-bromoanisol;p-bromanisol;p-bromo anisole;p-bromo-anisole;4-bromanisol;parabromo-anisole;4-bromo-anisole;MFCD00000097;4-methoxy-bromobenzene;4-Bromoanisole (Ba);1-methoxy-4-bromobenzene;4-bromophenyl methyl ether;1-bromo-4-methoxy benzene;SCHEMBL9301;1-bromanyl-4-methoxy-benzene;4-Bromoanisole, >=99.0%;DTXSID2059308;CHEBI:47257;NSC8042;BCP24447;STR04213;BR1023;STL453648;AKOS000119001;PS-5119;LS-20206;AM20020130;B0547;BROMOPHENOL P-FORM METHYL ETHER [MI];FT-0612055;FT-0617854;EN300-16110;A801100;Q-200445;Q4973725;F0001-0093

Chemical Property of 4-Bromoanisole

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.147mmHg at 25°C
• Melting Point: 9-10 °C(lit.)
• Refractive Index: 1.563
• Boiling Point: 222.999 °C at 760 mmHg
• Flash Point: 96.648 °C
• PSA: 9.23000
• Density: 1.443 g/cm³
• LogP: 2.45770
• Storage Temp.: Store below +30°C.
• Water Solubility.: immiscible
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 185.96803
• Heavy Atom Count: 9
• Complexity: 77

Purity/Quality:

99% ^*data from raw suppliers

4-?Bromoanisole(p-?MethoxyphenylBromide) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Halogenated Anisoles
• Canonical SMILES: COC1=CC=C(C=C1)Br
• Uses: 4-Bromoanisole finds application as an intermediate in synthetic chemistry. It is used in the preparation of aryl 1,3-diketones and ethyl 4-methoxycinnamate. It is a used as a brominating reagent. Further, it is used in Suzuki coupling reaction with phenylboronic acid as well as in Heck reaction.

Technology Process of 4-Bromoanisole

There total 153 articles about 4-Bromoanisole 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: 98.99%

methoxybenzene (100-66-3) → 1-bromo-4-methoxy-benzene (104-92-7) + 2-bromoanisole (578-57-4) + 2,4-dibromoanisole (21702-84-1)

Guidance literature:

With bromine; tetramethylammonium bromide; In liquid sulphur dioxide; at -23 ℃; Rate constant; Product distribution; Thermodynamic data; in H2O at 25 deg C, NaBr, HClO4; ΔH (excit), -ΔS (excit);

Reference yield: 97.0%

methoxybenzene (100-66-3) → 1-bromo-4-methoxy-benzene (104-92-7) + 2-bromoanisole (578-57-4)

Guidance literature:

With Oxone; potassium bromide; In methanol; at 20 ℃; for 1h;

DOI:10.1081/SCC-120006001

Reference yield: 76.0%

methoxybenzene (100-66-3) + diethylazodicarboxylate (1972-28-7,218603-74-8) → 1-bromo-4-methoxy-benzene (104-92-7) + diethyl hydrazodicarboxylate (4114-28-7)

Guidance literature:

With ZrBr₄; In dichloromethane; at 20 ℃; for 1.5h;

DOI:10.1016/j.tetlet.2008.01.072

upstream raw materials:

methanol

(4-bromophenyl)diazonium chloride

sodium 4-bromophenoxide

phosgene

Downstream raw materials:

4'-(4-methoxyphenoxy)benzoic acid

4-methoxy-4'-ethoxycarbonyl-diphenyl ether

methoxybenzene

4-methoxybenzoic acid

Refernces

Synthesis and chiral separation of some antitumor agents

10.1006/bioo.1996.0009

The research focused on the synthesis and chiral separation of four Z-isomers of 1,1-dichloro-2,2,3-triarylcyclopropane (DTACs), which are potent antitumor agents designed to target hormone-dependent breast cancer. The purpose of the study was to develop pure antiestrogens that lack estrogen agonist activity, potentially offering more effective treatment for breast cancer patients, especially those resistant to tamoxifen. The researchers synthesized the DTACs through a series of reactions involving Grignard reagents, dehydration of intermediate carbinols, and dichlorocyclopropanation. Key chemicals used in the process included benzyl-4-benzyloxyphenyl ketone, 4-bromoanisole, magnesium turnings, anhydrous THF, and various other reagents for the Grignard reaction and subsequent steps. The study concluded with the successful synthesis of the Z-isomers and their enantiomeric separation using chiral chromatography with amylose tris-3,5-dimethylphenyl carbamate as the chiral stationary phase. The enantiomers were characterized by high-resolution NMR, and their optical rotations were determined, providing a foundation for further biological evaluation of their antitumor activity.

A new insight into ortho-(dimesitylboryl)diphenylphosphines: Applications in Pd-catalyzed Suzuki-Miyaura couplings and evidence for secondary π-interaction

10.1039/c1cc12611c

The research investigates the application of ortho-(dimesitylboryl)phenylphosphines (1 and 2) in Pd-catalyzed Suzuki–Miyaura C–C couplings. The study explores the relationship between the structure of these phosphine-boranes and their reactivity in catalytic processes. Key chemicals involved include palladium precursors such as palladium(II) acetate, [PdCl(η3-C3H5)]2, [PdCl2(cod)], and [Pd2(dba)3], as well as bases like anhydrous potassium phosphate. The model reaction studied involves the coupling of phenyl boronic acid with 4-bromoanisole. The researchers also synthesized and characterized a Pd(0) complex derived from ligand 1, denoted as 1-Pd, which provided insights into a new coordination mode involving secondary π-interactions between the mesityl group at boron and the metal center. This complex was found to stabilize the catalytic species, enhancing the overall catalytic activity. The study compares the catalytic behavior of phosphine-boranes with biaryl-phosphines and highlights the potential of phosphine-boranes as effective ligands in palladium-catalyzed cross-coupling reactions.

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