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76-59-5

Basic Information
CAS No.: 76-59-5
Name: Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-
Article Data: 4
Cas Database
Molecular Structure:
Molecular Structure of 76-59-5 (Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-)
Formula: C27H28Br2O5S
Molecular Weight: 624.39
Synonyms: Bromothymolblue (6CI);Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-,S,S-dioxide;Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-,S,S-dioxide (8CI);3,3'-Dibromothymolsulfonphthalein;3,3'-Dibromothymolsulfophthalein;Bromthymolblue;Dibromothymolsulfophthalein;NSC 7819;
EINECS: 200-971-2
Density: 1.542 g/cm3
Melting Point: 204 °C
Boiling Point: 614.3 °C at 760 mmHg
Flash Point: 325.3 °C
Solubility: slightly soluble in water
Appearance: Pale purple crystalline powder
Hazard Symbols: HarmfulXn
Risk Codes: 10-41-36/37/38-20/21/22
Safety: 24/25-39-26-36
Transport Information: N/A
PSA: 92.21000
LogP: 8.57800
Synthetic route
76-61-9

thymol blue

76-59-5

bromothymol blue

Conditions
ConditionsYield
With bromine; acetic acid

2-[Bis-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-methyl]-benzenesulfonic acid; compound with triethyl-amine

A

76-59-5

bromothymol blue

B

121-44-8

triethylamine

Conditions
ConditionsYield
In acetonitrile at 25℃; Equilibrium constant; other solvents;

C27H28Br2O5S*C5H5N

A

76-59-5

bromothymol blue

B

2-{(3-Bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-[3-bromo-5-isopropyl-2-methyl-4-oxo-cyclohexa-2,5-dien-(Z)-ylidene]-methyl}-benzenesulfonic acid; compound with pyridine

Conditions
ConditionsYield
With pyridine In toluene Kinetics; Thermodynamic data; Arrhenius parameters, activation energy, various temp.;

C27H28Br2O5S*C6H7N

A

76-59-5

bromothymol blue

B

2-{(3-Bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-[3-bromo-5-isopropyl-2-methyl-4-oxo-cyclohexa-2,5-dien-(Z)-ylidene]-methyl}-benzenesulfonic acid; compound with 4-methyl-pyridine

Conditions
ConditionsYield
With picoline In toluene Kinetics;

C27H28Br2O5S*C9H7N

A

76-59-5

bromothymol blue

B

2-{(3-Bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-[3-bromo-5-isopropyl-2-methyl-4-oxo-cyclohexa-2,5-dien-(Z)-ylidene]-methyl}-benzenesulfonic acid; compound with quinoline

Conditions
ConditionsYield
With quinoline In toluene Kinetics;
7726-95-6

bromine

76-61-9

thymol blue

64-19-7

acetic acid

76-59-5

bromothymol blue

89-83-8

thymol

76-59-5

bromothymol blue

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: zinc chloride / 100 - 110 °C
2: glacial acetic acid; bromine
View Scheme
14047-29-1

4-carboxyphenylboronic acid

76-59-5

bromothymol blue

3'-[3-(3-bromo-4-hydroxy-5-isopropyl-2-methyl-phenyl)-1,1-dioxo-1,3-dihydro-1λ6-benzo[c][1,2]oxathiol-3-yl]-6'-hydroxy-5'-isopropyl-2'-methyl-biphenyl-4-carboxylic acid

Conditions
ConditionsYield
With potassium phosphate; tetrabutylammomium bromide; palladium diacetate In N,N-dimethyl-formamide at 80℃; for 18h; Suzuki cross-coupling;21%
110-86-1

pyridine

76-59-5

bromothymol blue

C27H28Br2O5S*C5H5N

Conditions
ConditionsYield
In toluene Rate constant;
108-89-4

picoline

76-59-5

bromothymol blue

C27H28Br2O5S*C6H7N

Conditions
ConditionsYield
In toluene Rate constant;
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    Tel:+86-571-86818502

    Address:5Fl. 501Room, Tower A, New Youth Plaza, 8 Jia Shan Road, Hangzhou, China

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  • Bromothymol Blue/76-59-5

  • Casno:

    76-59-5

    Bromothymol Blue/76-59-5

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0/

    Zhengzhou Meitong Pharmaceutical Technology Co., Ltd. is a leading domestic Pharmaceutical intermediates; APIs; Impurities; Fine industry chemical manufacturer.Why Choose us:1: High purity and Competitive price2: Quality control.3: Packing as your re

    Zhengzhou Meitong Pharmaceutical Technology Co., Ltd. is a leading domestic medicine, biotechnology and cosmetics, health products research and development outsourcing services ent

  •  Zhengzhou Meitong Pharmaceutical Technology Co., Ltd.

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    Business Type:Lab/Research institutions

    Tel:86-0371-55216238

    Address:No. 1#1111,Guanzhouguoji,No.189, Yufeng Rd,Zhengzhou,Henan, China 450008

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  • Bromothymol Blue

  • Casno:

    76-59-5

    Bromothymol Blue

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0/

    High quality,stable supply chain.Appearance:white/off-white or light yellow Storage:Store in cool and dry place, keep away from strong light and heat. Package:aluminum bottle,glass bottle,PTFE bottle,cardboard drum Application:This product can be use

    Suzhou Health Chemicals Co., Ltd. is A Fine Chemicals Company, specializing in research, development, manufacture and distribute raw materials for pharmaceutical, healthcare, bioch

  •  Suzhou Health Chemicals Co., Ltd.

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    Business Type:Lab/Research institutions

    Tel:+86-512-58277800

    Address:No. 338, Jingang Avenue,

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  • Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-

  • Casno:

    76-59-5

    Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0/

    1, High quality with competitive price:2, Fast and safe delivery3.Excellent pre-sales and after-sales service4. Well-trained and professional technologist and sales with rich experience in the field for 5-10 yearsAppearance:see detailed specification

    Hangzhou Clap Technology Co., Ltd is a leading manufacturer and supplier of API, Pharma intermediates, organic and inorganic compounds, rare earth, pesticide, raw drugs, fine chemi

  •  HANGZHOU CLAP TECHNOLOGY CO,.LTD

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    Business Type:Trading Company

    Tel:86-571-56972507

    Address:Room 4198,Floor 4,No.4,ShanXian Road XiaCheng District,HangZhou city,ZheJiang province,China

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Specification

The IUPAC name of Bromthymol blue is 2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol. With the CAS registry number 76-59-5, it is also named as 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met- hylethyl)phenol) S,S-dioxide. The product's categories are organics; analytical chemistry; indicator (pH); pH indicators; indicator solutions; indicators; titration. It is pale purple crystalline powder which is stable and incompatible with strong oxidizing agents. In addition, Bromthymol blue  is used as acid-base indicator and the color range is pH 6.0 (yellow) to 7.6 (blue).

The other characteristics of this product can be summarized as: (1)ACD/LogP: 8.60; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.59; (4)#H bond acceptors: 5; (5)#H bond donors: 2; (6)#Freely Rotating Bonds: 6; (7)Index of Refraction: 1.634; (8)Molar Refractivity: 144.79 cm3; (9)Molar Volume: 404.8 cm3; (10)Polarizability: 57.4×10-24 cm3; (11)Surface Tension: 54.1 dyne/cm; (12)Enthalpy of Vaporization: 94.49 kJ/mol; (13)Vapour Pressure: 1.11E-15 mmHg at 25°C; (14)Rotatable Bond Count: 4; (15)Tautomer Count: 45; (16)Exact Mass: 624.000373; (17)MonoIsotopic Mass: 622.00242; (18)Topological Polar Surface Area: 92.2; (19)Heavy Atom Count: 35; (20)Complexity: 818.

When you are using this chemical, please be cautious about it as the following:
It is flammable and harmful by inhalation, in contact with skin and if swallowed. And it is also irritating to eyes, respiratory system and skin. R41:Risk of serious damage to the eyes,so people should avoid contact with skin and eyes. 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 protective clothing andeye / face protection.

People can use the following data to convert to the molecule structure.
1. SMILES: Brc1c(O)c(cc(c1C)C3(OS(=O)(=O)c2ccccc23)c4cc(c(O)c(Br)c4C)C(C)C)C(C)C;
2. InChI: InChI=1/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3.