2-Bromo-4,5-dimethylphenol

Base Information

• Chemical Name: 2-Bromo-4,5-dimethylphenol
• CAS No.: 22802-39-7
• Molecular Formula: C8H9BrO
• Molecular Weight: 201.063
• Hs Code.: 2908199090
• NSC Number: 96970
• DSSTox Substance ID: DTXSID30177355
• Nikkaji Number: J1.139.238E
• Wikidata: Q83047688
• Mol file: 22802-39-7.mol

Synonyms:2-bromo-4,5-dimethylphenol;22802-39-7;3,4-Xylenol, 6-bromo-;Phenol, 2-bromo-4,5-dimethyl-;MFCD09260834;NSC96970;4,5-Dimethyl-2-bromophenol;3,4-Xylenol, 6-bromo-,;SCHEMBL5698265;DTXSID30177355;AMY28127;XAA80239;NSC 96970;NSC-96970;AKOS017343799;TS-02852;B5394;CS-0061244;W17032

Chemical Property of 2-Bromo-4,5-dimethylphenol

Chemical Property:

• Vapor Pressure: 0.0194mmHg at 25°C
• Melting Point: 80 °C
• Refractive Index: 1.58
• Boiling Point: 244.5 °C at 760 mmHg
• PKA: 8.86±0.23(Predicted)
• Flash Point: 101.6 °C
• PSA: 20.23000
• Density: 1.471 g/cm³
• LogP: 2.77150
• Solubility.: soluble in Methanol
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 199.98368
• Heavy Atom Count: 10
• Complexity: 116

Purity/Quality:

99.5% ^*data from raw suppliers

2-Bromo-4,5-dimethylphenol >98.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C)Br)O

Technology Process of 2-Bromo-4,5-dimethylphenol

There total 8 articles about 2-Bromo-4,5-dimethylphenol 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: 100.0%

3,4-Dimethylphenol (95-65-8) → 2-bromo-4,5-dimethylphenol (22802-39-7)

Guidance literature:

With bromine; In dichloromethane; at -78 ℃; for 1h;

Reference yield: 18.0%

benzoic acid-(2-bromo-4,5-dimethyl-phenyl ester) (143815-10-5) → 2-bromo-4,5-dimethylphenol (22802-39-7) + (3-Bromo-2-hydroxy-5,6-dimethyl-phenyl)-phenyl-methanone (143815-11-6)

Guidance literature:

With titanium tetrachloride; at 140 ℃; for 2h; Yield given. Title compound not separated from byproducts;

DOI:10.1055/s-1992-26211

Reference yield: 14.0%

3,4-Dimethylphenol (95-65-8) → 2-bromo-4,5-dimethylphenol (22802-39-7) + 2-bromo-3,4-dimethylphenol (32337-83-0) + 2,6-dibromo-3,4-dimethylphenol (22802-40-0)

Guidance literature:

With bromine; acetic acid; In water;

upstream raw materials:

3,4-Dimethylphenol

benzoic acid-(2-bromo-4,5-dimethyl-phenyl ester)

bromine

acetic acid

Downstream raw materials:

acetic acid-(2-bromo-4,5-dimethyl-phenyl ester)

1-bromo-4,5-dimethyl-2-(prop-2-en-1-yloxy)benzene

8-bromo-5,6-dimethyl-2,2-diphenyl-2H-1-benzopyran

4-bromo-5-hydroxy-phthalaldehyde

Refernces

• 1、 Hutskalova, Valeriia,Sparr, Christof. "The Versatility of the Aryne-Imine-Aryne Coupling for the -Synthesis of Acridinium Photocatalysts". supporting information. . Retrieved 2021/07/31.
• 2、 Lei, Meng,Miao, Hang,Wang, Xueyuan,Zhang, Wen,Zhu, Chengjian,Lu, Xiaqiang,Shen, Jian,Qin, Yanru,Zhang, Haoyang,Sha, Sijia,Zhu, Yongqiang. "Trifluoromethyl aryl sulfonates (TFMS): An applicable trifluoromethoxylation reagent". supporting information. p. 1389 - 1392. Retrieved 2019/04/30.