CAS No.578-57-4,2-Bromoanisole Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	578-57-4
Name:	2-Bromoanisole
Article Data:	79

Formula:	C₇H₇BrO
Molecular Weight:	187.036
Synonyms:	Anisole,o-bromo- (6CI,7CI,8CI);1-Bromo-2-methoxybenzene;2-Bromo-1-methoxybenzene;2-Bromomethoxybenzene;2-Methoxyphenylbromide;NSC 6977;o-Anisyl bromide;o-Bromoanisole;o-Bromomethoxybenzene;o-Bromophenyl methyl ether;o-Methoxyphenyl bromide;2-Bromoanisole;
EINECS:	209-425-8
Density:	1.443 g/cm³
Melting Point:	2 °C(lit.)
Boiling Point:	215.999 °C at 760 mmHg
Flash Point:	96.667 °C
Solubility:	soluble in ethanol and diethyl ether, insoluble in water
Appearance:	colourless liquid
Hazard Symbols:	N,Xi
Risk Codes:	51/53
Safety:	61-24/25
Transport Information:	UN 3082 9/PG 3
PSA:	9.23000
LogP:	2.45770

Synthetic route

: 100-66-3
methoxybenzene

A: 104-92-7
1-bromo-4-methoxy-benzene

B: 578-57-4
2-bromoanisole

C: 21702-84-1
2,4-dibromoanisole

Conditions

Conditions	Yield
With bromine; tetramethylammonium bromide In liquid sulphur dioxide at -23℃; Rate constant; Product distribution; Thermodynamic data; in H2O at 25 deg C, NaBr, HClO4; ΔH (excit), -ΔS (excit);	A 98.99% B 0.56% C 0.43%
With (CH3)4Br In liquid sulphur dioxide at -23℃; Kinetics; Thermodynamic data; Product distribution; ΔH(excit.); ΔS(excit.);	A 98.99% B 0.56% C 0.43%
With (CH3)4Br In liquid sulphur dioxide at -23℃;	A 98.99% B 0.56% C 0.43%

...Expand

: 90-04-0
2-methoxy-phenylamine

: 578-57-4
2-bromoanisole

Conditions

Conditions	Yield
With tert.-butylnitrite; tetrabutylammomium bromide; copper(I) bromide; 10-camphorsulfonic acid In acetonitrile at 20℃; for 24h; Reagent/catalyst; Time; Solvent;	98%
Stage #1: 2-methoxy-phenylamine With tert.-butylnitrite In dichloromethane; water at 0℃; for 0.166667h; Stage #2: With carbon tetrabromide; dimethylglyoxal In dichloromethane; water at 15 - 35℃; for 16h;	78%
With tert.-butylnitrite; tetrabutylammomium bromide; toluene-4-sulfonic acid; copper(ll) bromide In acetonitrile at 20℃; for 23h;	74%

: 100-66-3
methoxybenzene

A: 104-92-7
1-bromo-4-methoxy-benzene

B: 578-57-4
2-bromoanisole

Conditions

Conditions	Yield
With Oxone; potassium bromide In methanol at 20℃; for 1h;	A 97% B 2%
With Oxone; potassium bromide In acetonitrile at 20℃; for 24h;	A 84% B 15%
With PyHBrCl2 In methanol at 20℃; for 0.0833333h;	A 78% B 18%

: 5720-06-9
2-Methoxyphenylboronic acid

: 578-57-4
2-bromoanisole

Conditions

Conditions	Yield
With N-Bromosuccinimide In acetonitrile at 80℃; for 12h;	97%
With tetrabutylammomium bromide; copper(ll) bromide In water at 100℃; for 8h; Sealed tube;	82%
With 1,10-Phenanthroline; oxygen; potassium bromide; copper(ll) bromide In N,N-dimethyl-formamide at 130℃; for 20h;	67%
With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; sodium methylate In methanol; water; acetonitrile at 23℃;	94 % Chromat.

: 95-56-7
2-hydroxybromobenzene

: 74-88-4
methyl iodide

: 578-57-4
2-bromoanisole

Conditions

Conditions	Yield
Stage #1: 2-hydroxybromobenzene With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 1.16667h; Inert atmosphere; Stage #2: methyl iodide In tetrahydrofuran; mineral oil at 20℃; for 19h; Inert atmosphere; Reflux;	97%
With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 2.5h; Inert atmosphere;	96%
With potassium hydroxide In CD2Cl2; hexane; acetonitrile	89%

: 95-56-7
2-hydroxybromobenzene

: 77-78-1
dimethyl sulfate

: 578-57-4
2-bromoanisole

Conditions

Conditions	Yield
With potassium carbonate at 60℃; for 0.3h; Williamson synthesis;	94%
With sodium hydroxide
With potassium hydroxide
With sodium hydroxide for 3h; Heating;
With potassium carbonate In acetone Inert atmosphere;

: 579-75-9
2-Methoxybenzoic acid

: 578-57-4
2-bromoanisole

Conditions

Conditions	Yield
With potassium phosphate; tetrabuthylammonium tribromide In acetonitrile at 100℃; for 16h; Reagent/catalyst;	90%

: 108-86-1
bromobenzene

: potassium ferrocyanide

: 578-57-4
2-bromoanisole

Conditions

Conditions	Yield
With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 4h;	90%

: 95-56-7
2-hydroxybromobenzene

: 616-38-6
carbonic acid dimethyl ester

: 578-57-4
2-bromoanisole

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide for 0.0583333h; microwave irradiation;	84%
With leucine intercalated Mg-Al layered double hydorxide at 180℃; for 6h; Autoclave; Green chemistry; chemoselective reaction;	87 %Chromat.

: 2-bromophenyltrimethylammonium trifluoromethanesulfonate

: 865-33-8
potassium methanolate

: 578-57-4
2-bromoanisole

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 25℃; for 3h; Inert atmosphere; Schlenk technique;	84%

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The 2-Bromoanisole, with the CAS registry number 578-57-4, is also known as 2-Bromo-1-methoxybenzene. It belongs to the product categories of Aromatic Halides(substituted); Anisole; Miscellaneous; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds. Its EINECS number is 209-425-8. This chemical's molecular formula is C₇H₇BrO and molecular weight is 187.03. What's more, its systematic name is 1-Bromo-2-methoxybenzene. It is used in organic synthesis. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides, light and moisture.

Physical properties of 2-Bromoanisole are: (1)ACD/LogP: 2.705; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71 ; (4)ACD/LogD (pH 7.4): 2.71; (5)ACD/BCF (pH 5.5): 67.00; (6)ACD/BCF (pH 7.4): 67.00; (7)ACD/KOC (pH 5.5): 705.86; (8)ACD/KOC (pH 7.4): 705.86; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 40.622 cm³; (15)Molar Volume: 129.621 cm³; (16)Polarizability: 16.104×10^-24cm³; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 1.443 g/cm³; (19)Flash Point: 96.667 °C; (20)Enthalpy of Vaporization: 43.392 kJ/mol; (21)Boiling Point: 215.999 °C at 760 mmHg; (22)Vapour Pressure: 0.2 mmHg at 25°C.

Preparation of 2-Bromoanisole: this chemical can be prepared by methoxybenzene at the temperature of 20 °C. This reaction will need reagents Oxone, potassium bromide and solvent methanol with the reaction time of 1 hour. The yield is about 97%.

2-Bromoanisole can be prepared by methoxybenzene at the temperature of 20 °C

Uses of 2-Bromoanisole: it can be used to produce (2-methoxy-phenyl)-acetone at the temperature of 100 °C. It will need regent tributyltin methoxide and solvent toluene with the reaction time of 5 hours. This reaction will also need catalyst dichlorobis(tri-o-tolylphosphine)palladium. The yield is about 90%.

2-Bromoanisole can be used to produce (2-methoxy-phenyl)-acetone at the temperature of 100 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. You should avoid releasing it to the environment, and you need to refer to special instructions/safety data sheet. When using it, you must avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccccc1Br
(2)Std. InChI: InChI=1S/C7H7BrO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
(3)Std. InChIKey: HTDQSWDEWGSAMN-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1544mg/kg (1544mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.
mouse	LD50	oral	2466mg/kg (2466mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.