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53207-00-4

Basic Information
CAS No.: 53207-00-4
Name: 2-Bromo-4,5-dimethoxybenzyl bromide
Article Data: 20
Molecular Structure:
Molecular Structure of 53207-00-4 (2-Bromo-4,5-dimethoxybenzyl bromide)
Formula: C9H10Br2O2
Molecular Weight: 309.985
Synonyms: Benzene, 1-bromo-2-(bromomethyl)-4,5-dimethoxy-;5-Bromo-4-(bromomethyl)-1,2-dimethoxybenzene;
Density: 1.693g/cm3
Melting Point: 84.0-85.5 °C
Boiling Point: 320.637 °C at 760 mmHg
Flash Point: 129.614 °C
PSA: 18.46000
LogP: 3.36120
Synthetic route
93-03-8

(3,4-dimethoxyphenyl)methanol

53207-00-4

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

Conditions
ConditionsYield
With bromine In acetic acid at 20℃; for 1h;100%
With bromine; acetic acid at 25℃;95%
With bromine; acetic acid at 0 - 20℃;95%
494-99-5

1,2-dimethoxy-4-methylbenzene

53207-00-4

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

Conditions
ConditionsYield
Stage #1: 1,2-dimethoxy-4-methylbenzene With sodium bromate; sodium bromide In tetrachloromethane Reflux;
Stage #2: With sulfuric acid In tetrachloromethane; water for 2.5h;
Stage #3: With 2,2'-azobis-(2,4-dimethylvaleronitrile); sulfuric acid In tetrachloromethane; water for 6h; Reflux;
85%
54370-00-2

2-bromo-4,5-dimethoxybenzyl alcohol

53207-00-4

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

Conditions
ConditionsYield
With pyridine; phosphorus tribromide In chloroform at 0 - 20℃;81%
With carbon tetrabromide; triphenylphosphine In tetrahydrofuran at 0 - 20℃; for 20h;39%
With phosphorus tribromide
5392-10-9

2-bromo-4,5-dimethoxybenzaldehyde

53207-00-4

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: NaBH4
2: NBS; Ph3P
View Scheme
Multi-step reaction with 2 steps
1: sodium tetrahydroborate / dichloromethane / 0.5 h / 20 °C
2: phosphorus tribromide / dichloromethane / 0.5 h / 0 °C
View Scheme
Multi-step reaction with 2 steps
1: sodium tetrahydroborate; methanol / 2.5 h / 0 °C
2: phosphorus tribromide / dichloromethane / 0.75 h / 0 - 5 °C
View Scheme
Multi-step reaction with 2 steps
1: sodium tetrahydroborate / methanol / 1 h / 0 - 20 °C
2: pyridine; phosphorus tribromide / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere
View Scheme
120-14-9

3,4-dimethoxy-benzaldehyde

53207-00-4

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: Br2 / methanol
2: NaBH4
3: NBS; Ph3P
View Scheme
Multi-step reaction with 2 steps
1.1: sodium tetrahydroborate; methanol / 0.33 h / 0 °C
2.1: acetic acid / 0.5 h / 0 °C
2.2: 0 - 20 °C
View Scheme
Multi-step reaction with 2 steps
1: sodium tetrahydroborate; methanol / 8 h / 20 °C
2: acetic acid; bromine / 0.83 h / 20 °C
View Scheme
52806-46-9

1-bromo-4,5-dimethoxy-2-methylbenzene

53207-00-4

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

Conditions
ConditionsYield
With N-Bromosuccinimide In tetrachloromethane at 20℃; for 6h; Wohl-Ziegler Bromination; Irradiation;
6286-46-0

2-bromo-4,5-dimethoxybenzoic acid

53207-00-4

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: lithium aluminium tetrahydride / tetrahydrofuran / 31 h / 0 - 20 °C / Inert atmosphere
2: carbon tetrabromide; triphenylphosphine / tetrahydrofuran / 20 h / 0 - 20 °C
View Scheme
120-72-9

indole

53207-00-4

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

1314797-89-1

1-(2-bromo-4,5-dimethoxybenzyl)-1H-indole

Conditions
ConditionsYield
With sodium hydride In N,N-dimethyl-formamide100%
Stage #1: indole With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 1h; Inert atmosphere;
Stage #2: 1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene In N,N-dimethyl-formamide; mineral oil Inert atmosphere;
75%
53207-00-4

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

5961-59-1

N-methyl-N-(4-methoxyphenyl)amine

1394134-51-0

N-(2-bromo-4,5-dimethoxybenzyl)-4-methoxy-N-methylaniline

Conditions
ConditionsYield
Stage #1: N-methyl-N-(4-methoxyphenyl)amine With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.0833333h; Inert atmosphere;
Stage #2: 1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene In N,N-dimethyl-formamide at 0 - 20℃; for 2h;
99%
53207-00-4

1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene

105-56-6

ethyl 2-cyanoacetate

2,2-bis(2-bromo-4,5-dimethoxybenzyl)-3-hydroxypropanenitrile

Conditions
ConditionsYield
Stage #1: ethyl 2-cyanoacetate With potassium carbonate In acetonitrile at 20℃; for 0.5h;
Stage #2: 1-bromo-2-(bromomethyl)-4,5-dimethoxybenzene In acetonitrile at 20℃;
Stage #3: With sodium tetrahydroborate In ethanol at 0 - 20℃; for 12h;
97%
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    53207-00-4

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Specification

The 2-Bromo-4,5-dimethoxybenzyl bromide, with the CAS registry number 53207-00-4, is also known as Benzene, 1-bromo-2-(bromomethyl)-4,5-dimethoxy- and 5-Bromo-4-(bromomethyl)-1,2-dimethoxybenzene. This chemical's molecular formula is C9H10Br2O2 and molecular weight is 309.9825. What's more, both its IUPAC name and systematic name are the same which is called 1-Bromo-2-(bromomethyl)-4,5-dimethoxybenzene.

Physical properties about 2-Bromo-4,5-dimethoxybenzyl bromide are: (1)ACD/LogP: 3.29; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 461; (6)ACD/BCF (pH 7.4): 461; (7)ACD/KOC (pH 5.5): 2808; (8)ACD/KOC (pH 7.4): 2808; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 59.948 cm3; (15)Molar Volume: 183.115 cm3; (16)Surface Tension: 39.843 dyne/cm; (17)Density: 1.693 g/cm3; (18)Flash Point: 129.614 °C; (19)Enthalpy of Vaporization: 53.995 kJ/mol; (20)Boiling Point: 320.637 °C at 760 mmHg; (21)Vapour Pressure: 0.001 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: BrCc1cc(OC)c(OC)cc1Br
(2) InChI: InChI=1/C9H10Br2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,5H2,1-2H3
(3) InChIKey: PAJNRELOTRXFAQ-UHFFFAOYAC