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Bromoveratrole

Bromoveratrole structure

CAS No:
2859-78-1
Formula:
C8H9BrO2
Chemical Name:
Bromoveratrole
Synonyms:
Benzene,4-bromo-1,2-dimethoxy-;Veratrole,4-bromo-;4-Bromo-1,2-dimethoxybenzene;1-Bromo-3,4-dimethoxybenzene;4-Bromoveratrole;3,4-Dimethoxyphenyl bromide;3,4-Dimethoxybromobenzene;Bromoveratrole;4-Bromo-2-methoxyanisole;3,4-Dimethoxy-1-bromobenzene;NSC 36284;1,2-Dimethoxy-4-bromobenzene
Categories:
Chemical Reagents > Organic Reagents

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Description

colorlesstolightyellowliqui

Bromoveratrole Basic Attributes

Molecular Weight：

217.062

Exact Mass：

217.06

EC Number：

220-677-8

NSC Number：

36284

DSSTox ID：

DTXSID1062673

HScode：

2909309090

Characteristics

PSA：

18.5

XLogP3：

2.8

Appearance：

colorless or light yellow transparent liquid

Density：

1.5068 g/cm³ @ Temp: 20 °C

Melting Point：

123 °C

Boiling Point：

254.5 °C

Flash Point：

109.4±0.0 °C

Refractive Index：

1.528

Storage Conditions：

Store in a cool, dry place. Store in a tightly closed container.

Vapor Pressure：

0.113mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R23;R24/25

safety instructions：

S23-S24/25

Marks：

Xi: Irritant;

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Bromoveratrole Use and Manufacturing

Methods of Manufacturing

Preparation of 4-bromo-1.2-dimethoxybenzene (1) from veratrole A 3.0 L reactor was charged with veratrole (142 g, 1.03 mol) and ammonium bromide (110 g, 1.12 mol, 1.10 equiv) in acetic acid (1.6 L). Aqueous hydrogen peroxide (30percent) (180 mL, 1.76 mol, 1.67 equiv) was added dropwise to the reaction mixture and the contents allowed to stir at room temperature. After 20 h, the reaction mixture was treated with saturated sodium bicarbonate solution and extracted with dichloromethane (3 General procedure: To a solution of compounds 20b and 20c (75 mmol) in dichloromethane (210 mL) containing TsOH (10mmol), silica gel G 60 230-400 mesh (37 g) in nitrogen atmosphere at 0 °C, was added NBS (75 mmol) slowly.The reaction was stirred at room temperature by 3 hours.The work up was performed with 300 mL of saturated NaHCO3 solution and the product was extracted with ethylacetate (3 × 150 mL). The organic phase was dried over MgSO4 and the solvent removed under reduced pressure.The products were purified by distillation at low pressure (3 mmHg). 4-Bromo-1, 2-dimethoxybenzene (21b) Yield: 87percent; colorless oil; 1H NMR (300 MHz, CDCl3)d 3.84 (s, 3H, OCH3), 3.85 (s, 3H, OCH3), 6.73 (d, 1H, J 8.3 Hz, Ph-H), 6.98 (d, 1H, J 1.6 Hz, Ph-H), 7.03 (dd, 1H, J 8.3, 1.6 Hz, Ph-H); 13C NMR (75 MHz, CDCl3) d 55.97, 112.56, 112.66, 114.80, 123.34, 148.36, 149.78.

Uses

4-Bromoveratrole is a metabolite of bromobenzene, with a catechol moiety in the substructure. It also has use as a redox shuttle additive, essentially a component in lithium batteries that consumes excess current during overcharge.

Manufacturing Info：

Benzene, 4-bromo-1,2-dimethoxy-: ACTIVE

Computed Properties

Molecular Weight:217.06
XLogP3:2.8
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:215.97859
Monoisotopic Mass:215.97859
Topological Polar Surface Area:18.5
Heavy Atom Count:11
Complexity:119
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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