85118-01-0

Basic information

• Product Name: 3,4-Difluorobenzyl bromide
• Synonyms: a-Bromo-3,4-difluorotoluene;1-(Bromomethyl)-3,4-difluorobenzene;1,2-Difluoro-4-(bromomethyl)benzene;Benzene, 4-(bromomethyl)-1,2-difluoro-;alpha-Bromo-3,4-difluorotoluene,98%;3,4-Difluorobenzyl b;alpha-BroMo-3,4-difluorotoluene, 98% 5GR;4-(Bromomethyl)-1,2-difluorobenzene, alpha-Bromo-3,4-difluorotoluene
• CAS NO: 85118-01-0
• Molecular Formula: C₇H₅BrF₂
• Molecular Weight: 207.02
• EINECS: 285-653-1
• Product Categories: Aromatic Halides (substituted);Miscellaneous;Fluorinated benzene series;Aryl;Aryl Fluorinated Building Blocks;Building Blocks;C7;Chemical Synthesis;Fluorinated Building Blocks;Halogenated Hydrocarbons;Organic Building Blocks;Organic Fluorinated Building Blocks;Other Fluorinated Organic Building Blocks;Fluorine series;Halogenated Heterocycles ,Heterocyclic Acids;Fluoro-contained benzyl bromide series
• Mol File: 85118-01-0.mol

Chemical Properties

• Boiling Point: 59-61°C 3,5mm
• Flash Point: 175 °F
• Appearance: Clear yellow liquid
• Density: 1.618 g/mL at 25 °C(lit.)
• Vapor Pressure: 0.586mmHg at 25°C
• Refractive Index: n20/D 1.526(lit.)
• Sensitive: Lachrymatory
• BRN: 742578
• CAS DataBase Reference: 3,4-Difluorobenzyl bromide(CAS DataBase Reference)
• NIST Chemistry Reference: 3,4-Difluorobenzyl bromide(85118-01-0)
• EPA Substance Registry System: 3,4-Difluorobenzyl bromide(85118-01-0)

Safety Data

• Hazard Codes: C,Xi
• Statements: 34-36/37-36
• Safety Statements: 23-26-27-36/37/39-45
• RIDADR: UN 3265 8/PG 2
• WGK Germany: 3
• HazardClass: 8
• PackingGroup: III
• Hazardous Substances Data: 85118-01-0(Hazardous Substances Data)

Usage

Uses

Used in Pharmaceutical Industry:
3,4-Difluorobenzyl bromide is used as a synthetic intermediate for the production of benzothiophene-based phosphonates, which have potential applications in the development of pharmaceutical compounds.
Used in Chemical Synthesis:
3,4-Difluorobenzyl bromide is used as a reagent in the synthesis of various organic compounds, including benzothiophene-based phosphonates, due to its unique chemical properties and reactivity.

InChI:InChI=1/C7H5BrF2/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2

Upstream product

• 2927-34-6 3,4-difluorotoluene 
• 34036-07-2 3,4 difluorobenzaldehyde 
• 85118-05-4 (3,4-difluorophenyl)methanol 

Downstream Products

• 15017-45-5 2-Acetylamino-2-(3,4-difluorobenzyl)malonic acid diethyl ester 
• 333363-97-6 4-[2-(diphenylmethoxy)ethyl]-1-[(3,4-difluorophenyl)methyl]piperidine 
• 616881-82-4 (R)-2-tert-Butoxycarbonylamino-3-(3,4-difluoro-benzyloxy)-propionic acid 
• 451455-95-1 diethyl (3,4-difluoro-benzyl)phosphonate 
• 632626-48-3 3-{2-[5-bromo-2-(3,4-difluorobenzyloxy)phenyl]-5-methyl-pyrrol-1-yl}-benzoic acid ethyl ester 

Relevant articles and documents

Synthesis, inhibition properties against xanthine oxidase and molecular docking studies of dimethyl N-benzyl-1H-1,2,3-triazole-4,5-dicarboxylate and (N-benzyl-1H-1,2,3-triazole-4,5-diyl)dimethanol derivatives

This study focused on synthesis various dimethyl N-benzyl-1H-1,2,3-triazole-4,5-dicarboxylate and (N-benzyl-1H-1,2,3-triazole-4,5-diyl)dimethanol derivatives under the conditions of green chemistry without the use of solvent and catalysts. Their inhibition properties were also investigated on xanthine oxidase (XO) activity. All dimethanol and dicarboxylate derivatives exhibited significant inhibition activities with IC50 values ranging from 0.71 to 2.25 μM. Especially, (1-(3-bromobenzyl)-1H-1,2,3-triazole-4,5-diyl)dimethanol (5c) and dimethyl 1-(4-chlorobenzyl)-1H-1,2,3-triazole-4,5-dicarboxylate (6 g) compounds were found to be the most promising derivatives on the XO enzyme inhibition with IC50 values 0.71 and 0.73 μM, respectively. Moreover, the double docking procedure was to evaluate compound modes of inhibition and their interactions with the protein (XO) at atomic level. Surprisingly, the docking results showed a good correlation with IC50 [correlation coefficient (R2 = 0.7455)]. Also, the docking results exhibited that the 5c, 6f and 6 g have lowest docking scores ?4.790, ?4.755, and ?4.730, respectively. These data were in agreement with the IC50 values. These results give promising beginning stages to assist in the improvement of novel and powerful inhibitor against XO.

LEWIS ACID CATALYZED HALOGENATION OF ACTIVATED CARBON ATOMS

A practical and efficient method for halogenation of activated carbon atoms using readily available /V-haloimides and a Lewis acid catalyst has been disclosed. This methodology is applicable to a range of compounds and any halogen atom can be directly introduced to the substrate. The mild reaction conditions, easy workup procedure and simple operation make this method valuable from both an environmental and preparative point of view.

Lewis acid catalyzed highly selective halogenation of aromatic compounds

A simple and efficient procedure for the halogenation of aromatic compounds with NCS, NBS, NIS and NFSI in the presence of catalytic amount of ZrCl 4 is described. Chlorination, bromination, iodination and fluorination of various aromatic compounds are performed with high selectivity under mild reaction conditions. Georg Thieme Verlag Stuttgart.

Scavenger assisted combinatorial process for preparing libraries of tertiary amine compounds

This invention relates to a novel solution phase process for the preparation of tertiary amine combinatorial libraries. These libraries have utility for drug discovery and are used to form wellplate components of novel assay kits.

ORGANIC PHOSPHORUS COMPOUNDS 91. SYNTHESIS AND PROPERTIES OF 1-AMINO-2-ARYLETHYLPHOSPHONIC AND -PHOSPHINIC ACIDS AS WELL AS -PHOSPHINE OXIDES

The preparation, physical and spectroscopic properties of 1-amino-2-arylethylphosphonic, and -phosphinic acids as well as -phosphine oxides, the phosphorus analogues of phenylalanine are described, and the reactions of 1-amino-2-(4-fluorophenyl)ethylphosphonates with acetals, isocyanides, esters, acid anhydrides, activated aromatic nitro- and halogen compounds, and with N-protected alanine are reported.It is shown that several of the 1-amino-2-arylethylphosphonic acids are strong inhibitors of PAL and anthocyanin synthesis and also are quite active botryticides.Among the active compounds were 1-amino-2-(4-fluorophenyl)ethylphosphonic acid, 3f, and the methyl-substituted compounds 3k, 3l, and 3m.The fluoroderivative 3f was also effective as a seed-dressing agent in barley showing a 100percent protection against the fungus Fusarium nivale at 600 ppm.