3-Bromo-4-fluorobenzyl alcohol

Base Information

• Chemical Name: 3-Bromo-4-fluorobenzyl alcohol
• CAS No.: 77771-03-0
• Molecular Formula: C7H7BrFN^.HCl
• Molecular Weight: 205.026
• Hs Code.: 29214900
• DSSTox Substance ID: DTXSID20378399
• Nikkaji Number: J2.695.854G
• Wikidata: Q72455985
• Mol file: 77771-03-0.mol

Synonyms:3-bromo-4-fluorobenzyl alcohol;77771-03-0;(3-bromo-4-fluorophenyl)methanol;MFCD00143093;3-bromo-4-fluorobenzylalcohol;SCHEMBL604198;4-fluoro-3-bromobenzyl alcohol;3-bromo-4-fluoro-benzyl alcohol;4-fluoro-3-bromo-benzyl alcohol;DTXSID20378399;HNVVROFWONXXGO-UHFFFAOYSA-N;(3-bromo-4-fluoro-phenyl)-methanol;CK2404;AKOS000125676;CS-W013181;PS-8128;SY033285;B4656;FT-0615157;A22668;EN300-1264121

Chemical Property of 3-Bromo-4-fluorobenzyl alcohol

Chemical Property:

• Appearance/Colour: yellow powder
• Vapor Pressure: 0.0216mmHg at 25°C
• Melting Point: 214-218 °C
• Refractive Index: 1.5590 to 1.5630
• Boiling Point: 250.5 °C at 760 mmHg
• PKA: 13.83±0.10(Predicted)
• Flash Point: 105.3 °C
• PSA: 26.02000
• Density: 1.658±0.06 g/cm3(Predicted)
• LogP: 3.54920
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: soluble
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 203.95861
• Heavy Atom Count: 10
• Complexity: 110

Purity/Quality:

98% ^*data from raw suppliers

3-Bromo-4-fluorobenzyl Alcohol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1CO)Br)F

Technology Process of 3-Bromo-4-fluorobenzyl alcohol

There total 7 articles about 3-Bromo-4-fluorobenzyl alcohol 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: 93.0%

3-bromo-4-fluorobenzaldehyde (77771-02-9) → 3-bromo-4-fluoro-benzyl alcohol (77771-03-0)

Guidance literature:

With methanol; sodium tetrahydroborate; at 20 ℃;

Reference yield: 92.0%

3-bromo-4-fluorobenzoic acid (1007-16-5) → 3-bromo-4-fluoro-benzyl alcohol (77771-03-0)

Guidance literature:

With borane-THF; In tetrahydrofuran; at 20 ℃;

DOI:10.1055/s-0033-1340069

Reference yield:

tert-butyl methyl ether (1634-04-4) + 3-bromo-4-fluorobenzoic acid (1007-16-5) → 3-bromo-4-fluoro-benzyl alcohol (77771-03-0)

Guidance literature:

With hydrogenchloride; sodium borohydrid; aluminium trichloride; In diethylene glycol dimethyl ether; water;

upstream raw materials:

3-bromo-4-fluorobenzaldehyde

N,N'-dimethylbenzylamine

3-bromo-4-fluorobenzoic acid

benzyltriethylammonium bromide

Downstream raw materials:

5-(((tert-butyldimethylsilyl)oxy)methyl)-2-fluorobenzoic acid

5-(((tert-butyldimethylsilyl)oxy)methyl)-2-fluorobenzaldehyde

tert-butyl((4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)oxy)dimethylsilane

Refernces

• 1、 He, Chao,Zhang, Xiaohui,Huang, Ruofeng,Pan, Jing,Li, Jiaqiang,Ling, Xuege,Xiong, Yan,Zhu, Xiangming. "Synthesis of structurally diverse diarylketones through the diarylmethyl sp3 C-H oxidation". supporting information. p. 4458 - 4462. Retrieved 2014/08/05.
• 2、 -. "TGR5 AGONISTS". Page/Page column 158-159. . Retrieved 2011/06/26.