CAS No.583-69-7,BROMOHYDROQUINONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	583-69-7
Name:	BROMOHYDROQUINONE
Article Data:	53

Formula:	C₆H₅BrO₂
Molecular Weight:	189.008
Synonyms:	Hydroquinone,bromo- (6CI,7CI,8CI);1-Bromo-2,5-dihydroxybenzene;2-Bromo-1,4-benzenediol;2-Bromo-1,4-dihydroxybenzene;2-Bromo-1,4-hydroquinone;2-Bromohydroquinone;2-Bromoquinol;Bromohydroquinone;NSC 3977;
EINECS:	209-516-2
Density:	1.844 g/cm³
Melting Point:	112-116 °C(lit.)
Boiling Point:	278.3 °C at 760 mmHg
Flash Point:	122.1 °C
Appearance:	beige to brown fine crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	40.46000
LogP:	1.86030

Synthetic route

: 123-31-9
hydroquinone

: 583-69-7
2-bromobenzene-1,4-diol

Conditions

Conditions	Yield
With dihydrogen peroxide; potassium bromide In water; acetonitrile	97%
With o-xylylene bis(triethylammonium tribromide) In acetonitrile at 20℃; for 0.0833333h; regioselective reaction;	97%
With bromine In chloroform at 0 - 25℃; for 3.25h;	92%

: 3958-82-5
2-bromo-1,4-benzoquinone

: 583-69-7
2-bromobenzene-1,4-diol

Conditions

Conditions	Yield
With sodium azide In water; acetone at 20℃;	95%
With 1,4-dihydronicotinamide adenine dinucleotide In water; acetonitrile at 30℃; Rate constant; pH=7.0;

: 52376-16-6
2-bromo-1,4-phenylene diacetate

: 583-69-7
2-bromobenzene-1,4-diol

Conditions

Conditions	Yield
With sodium hydroxide for 12h; Ambient temperature;	90%
With sodium hydroxide at 20℃;

: 637-88-7
1,4-Cyclohexanedione

: 583-69-7
2-bromobenzene-1,4-diol

Conditions

Conditions	Yield
With oxygen; copper diacetate; trifluoroacetic acid; lithium bromide In acetonitrile at 80℃; under 760.051 Torr; for 10h; Sealed tube;	88%

: 52376-17-7
1,4-O-di-propanoylbromohydroquinone

: 583-69-7
2-bromobenzene-1,4-diol

Conditions

Conditions	Yield
With Candida antarctica lipase B In di-isopropyl ether; isopropyl alcohol at 45℃; for 1h; Enzymatic reaction; regioselective reaction;	86%

: 123-31-9
hydroquinone

A: 583-69-7
2-bromobenzene-1,4-diol

B: 14753-51-6
2,5-dibromohydroquinone

Conditions

Conditions	Yield
With Diethyl 2-bromomalonate at 100℃; for 48h; Product distribution; Further Variations:; Reagents;	A 80% B 11%

: 108-86-1
bromobenzene

A: 5926-51-2
bromomaleic anhydride

B: 591-20-8
3-Bromophenol

C: 95-56-7
2-hydroxybromobenzene

D: 583-69-7
2-bromobenzene-1,4-diol

Conditions

Conditions	Yield
With Fe2(N,N-bis(pyridin-2-ylmethyl)prop-2-yn-1-amine)2(μ2-Cl)2Cl2; dihydrogen peroxide In acetonitrile at 70℃; for 2h;	A 6% B 49% C 29% D 23%

...Expand

: 95-56-7
2-hydroxybromobenzene

: 583-69-7
2-bromobenzene-1,4-diol

Conditions

Conditions	Yield
With ammonium peroxydisulfate
With edetate disodium; L-proline; diothiothreitol In dimethyl sulfoxide; glycerol at 28℃; for 24h; pH=7.2; Microbiological reaction; sodium phosphate buffer;

: 2973-78-6
3-bromo-4-hydroxybenzylaldehyde

: 583-69-7
2-bromobenzene-1,4-diol

Conditions

Conditions	Yield
With sodium hydroxide; dihydrogen peroxide

: 106-34-3
quinhydrone

: 583-69-7
2-bromobenzene-1,4-diol

Conditions

Conditions	Yield
With tetrachloromethane; bromine

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

This chemical is called 2-Bromohydroquinone, and its IUPAC name is 2-bromobenzene-1,4-diol. With the molecular formula of C₆H₅BrO₂, its product categories are Anthraquinones, Hydroquinones and Quinones; Organic Building Blocks; Oxygen Compounds; Polyols. The CAS registry number of this chemical is 583-69-7. Additionally, its classification code is Reproductive Effect. It's used in chemical reagent, water, dry powder, dry sand, carbon dioxide, foam, fire extinguishing agent 1211. Moreover, it should be stored in the dry place where the temperature is low.

Other characteristics of the 2-Bromohydroquinone can be summarised as followings: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.01; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.8; (6)ACD/BCF (pH 7.4): 19.37; (7)ACD/KOC (pH 5.5): 294.97; (8)ACD/KOC (pH 7.4): 288.48; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.657; (14)Molar Refractivity: 37.7 cm³; (15)Molar Volume: 102.4 cm³; (16)Polarizability: 14.94×10^-24cm³; (17)Surface Tension: 62.2 dyne/cm; (18)Density: 1.844 g/cm³; (19)Flash Point: 122.1 °C; (20)Enthalpy of Vaporization: 53.77 kJ/mol; (21)Boiling Point: 278.3 °C at 760 mmHg; (22)Vapour Pressure: 0.00255 mmHg at 25°C.

Production method of this chemical: The 2-Bromohydroquinone could be obtained by the reactant of 1,4-diacetoxy-2-bromo-benzene. This reaction needs the reagent of 2.5 N aq. NaOH. The yield is 90 %. In addition, this reaction should be taken for 12 hours at ambient temperature.

The 2-Bromohydroquinone could be obtained by the reactant of 1,4-diacetoxy-2-bromo-benzene

Uses of this chemical: The 2-Bromohydroquinone could react with isopropenylbenzene, and obtain the 2-methyl-2-phenyl-2,3-dihydro-benzofuran-5-ol. This reaction needs the reagents of Na₂CO₃, Bu₄NCl, Pd(OAc)₂ and H₂SO₄. It also needs the solvents of dimethylformamide and formic acid. The yield is 62 %. In addition, this reaction should be taken for 5 hours at the temperature of 100 °C. The other condition is heating.

The 2-Bromohydroquinone could react with isopropenylbenzene, and obtain the 2-methyl-2-phenyl-2,3-dihydro-benzofuran-5-ol

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: Brc1cc(O)ccc1O
2.InChI: InChI=1/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
3.InChIKey: REFDOIWRJDGBHY-UHFFFAOYAV