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4-Bromoresorcinol
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Name

4-Bromoresorcinol

 EINECS 229-586-8
CAS No. 6626-15-9 Density 1.844 g/cm3
PSA 40.46000 LogP 1.86030
Solubility Slightly soluble in water. Melting Point 97-100 °C(lit.)
Formula C6H5BrO2 Boiling Point 302.6 °C at 760 mmHg
Molecular Weight 189.008 Flash Point 136.8 °C
Transport Information N/A Appearance Pink crystalline powder
Safety 26-37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 6626-15-9 (4-Bromoresorcinol) Hazard Symbols HarmfulXn
Synonyms

Resorcinol,4-bromo- (7CI,8CI);1-Bromo-2,4-dihydroxybenzene;2,4-Dihydroxybromobenzene;4-Bromo-1,3-dihydroxybenzene;4-Bromo-3-hydroxyphenol;4-Bromobenzene-1,3-diol;4-Bromoresorcinol;NSC 59699;

Article Data 45

4-Bromoresorcinol Synthetic route

108-46-3

recorcinol

6626-15-9

4-Bromoresorcinol

Conditions
ConditionsYield
With benzyltriphenylphosphonium peroxodisulfate; potassium bromide In acetonitrile for 2h; Heating;100%
With dihydrogen peroxide; potassium bromide In water; acetonitrile96%
With DMd; sulfuric acid; sodium bromide In acetone at 20℃; for 0.0166667h;95%

1,3-O-di-propanoyl-4-bromoresorcinol

A

3-O-propanoyl-4-chlororesorcinol

B

6626-15-9

4-Bromoresorcinol

Conditions
ConditionsYield
With isopropyl alcohol; Candida antarctica lipase B; immobilized In di-isopropyl ether at 45℃; for 0.25h; Title compound not separated from byproducts.;A 91.7%
B 8.3%
57918-73-7

3-acetoxy-cyclohex-2-enone

6626-15-9

4-Bromoresorcinol

Conditions
ConditionsYield
Stage #1: 3-acetoxy-cyclohex-2-enone With N,N,N,N,N,N-hexamethylphosphoric triamide; lithium hexamethyldisilazane In tetrahydrofuran at 0℃; for 1h; Inert atmosphere;
Stage #2: With toluene-p-sulfonyl bromide In tetrahydrofuran at -78℃; for 0.5h; Inert atmosphere;
Stage #3: With lithium hexamethyldisilazane In tetrahydrofuran at -78 - 22℃; for 0.333333h; Inert atmosphere; regioselective reaction;		75%
108-46-3

recorcinol

A

6626-15-9

4-Bromoresorcinol

B

61524-51-4

2,4-dibromo-5-hydroxyphenol

Conditions
ConditionsYield
With Diethyl 2-bromomalonate at 100℃; for 48h; Product distribution; Further Variations:; Reagents;A 67%
B 23%
With potassium peroxomonosulfate; ammonium bromide In water at 20℃; for 0.166667h; regioselective reaction;A 85 %Chromat.
B 14 %Chromat.
61524-51-4

2,4-dibromo-5-hydroxyphenol

6626-15-9

4-Bromoresorcinol

Conditions
ConditionsYield
With hydrogenchloride; sodium hydroxide; sodium sulfite In methanol for 21h;62%

1,3-O-di-propanoyl-4-bromoresorcinol

6626-15-9

4-Bromoresorcinol

Conditions
ConditionsYield
With Candida antarctica lipase B In di-isopropyl ether; isopropyl alcohol at 45℃; for 1h; Enzymatic reaction; regioselective reaction;12%
98437-41-3

5-bromo-2-hydroxy-4-methoxybenzoic acid

6626-15-9

4-Bromoresorcinol

Conditions
ConditionsYield
With hydrogen bromide; acetic acid at 100℃; im Rohr;
7355-22-8

5-bromo-4-hydroxysalicylic acid

6626-15-9

4-Bromoresorcinol

Conditions
ConditionsYield
With sulfuric acid
With water
55120-56-4

4-bromo-3-hydroxy-aniline

6626-15-9

4-Bromoresorcinol

Conditions
ConditionsYield
With sulfuric acid; sodium nitrite Diazotization.Eintragen in Eiswasser und folgenden Kochen;
36942-09-3

N,N-dichlorourea

7664-93-9

sulfuric acid

108-46-3

recorcinol

KBr

KBr

A

6626-15-9

4-Bromoresorcinol

B

2437-49-2

2,4,6-tribromoresorcinol

C

61524-51-4

2,4-dibromo-5-hydroxyphenol

...Expand

4-Bromoresorcinol Specification

The IUPAC name of 4-Bromoresorcinol is 4-bromobenzene-1,3-diol. With the CAS registry number 6626-15-9, it is also named as 1,3-benzenediol, 4-bromo-; 1-Bromo-2,4-dihydroxybenzene. The product's categories are benzene series, aromatic phenols, organic building blocks, oxygen compounds and polyols. It is pink crystalline powder.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.92; (5)ACD/BCF (pH 5.5): 18.97; (6)ACD/BCF (pH 7.4): 16.25; (7)ACD/KOC (pH 5.5): 285.85; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.657; (12)Molar Refractivity: 37.7 cm3; (13)Molar Volume: 102.4 cm3; (14)Polarizability: 14.94×10-24 cm3; (15)Surface Tension: 62.2 dyne/cm; (16)Enthalpy of Vaporization: 56.46 kJ/mol; (17)Vapour Pressure: 0.000545 mmHg at 25°C; (18)Tautomer Count: 9; (19)Exact Mass: 187.947292; (20)MonoIsotopic Mass: 187.947292; (21)Topological Polar Surface Area: 40.5; (22)Heavy Atom Count: 9.

Preparation of 4-Bromoresorcinol: It can be obtained by benzene-1,3-diol with NaBr, DMD and aq. H2SO4 in the solvent acetone at 20 °C. The reaction time is 1 min. The yield is 95%.

Uses of 4-Bromoresorcinol: It is commonly used as an organic reagent and pharmaceutical intermediate. For example: It reacts with toluene-4-sulfonyl chloride to get 2,4-bis(tosyloxy)bromobenzene. This reaction needs reagent K2CO3 and solvent acetone by heating. The reaction time is 1 hours. The yield is 89%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES: Brc1ccc(O)cc1O;
2. InChI: InChI=1/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H.

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