ブロモチモール ブルーを

Bromothymol Blue

HCID 6450CAS 76-59-5
部分構造検索類似構造を探す

基本情報

標準SMILES
Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
InChIKey
NUHCTOLBWMJMLX-UHFFFAOYSA-N
分子式
C27H28Br2O5S
平均分子量
624.4 g/mol
単同位体質量
622.00242

名称と識別子

優先名称
Bromothymol Blue
IUPAC
2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol
現地名
ブロモチモール ブルーを
英語名
Bromothymol Blue
分子式
C27H28Br2O5S
分子量
624.38

名称と別名

Bromothymol blue76-59-5BROMTHYMOL BLUEDibromothymolsulfophthaleinDibromothymolsulfonphthaleinVGU4LM0H96DTXSID3058799NSC7819NSC-7819CHEBI:86155Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-, S,S-dioxideBlue, Bromthymol
名称をさらに表示
ブロモチモール ブルーブロモチモール ブルーを0.1%含む約50%含水エタノール溶液ブロモチモールブルー (0.04%水溶液)ブロモチモールブルー4,4'-[(3H-2,1-ベンゾオキサチオール1,1-ジオキシド)-3-イリデン]ビス(2-ブロモ-6-イソプロピル-3-メチルフェノール)3,3'-ジブロモチモールスルホンフタレイン3,3-ビス(3-ブロモ-4-ヒドロキシ-5-イソプロピル-2-メチルフェニル)-3H-2,1-ベンゾオキサチオール1,1-ジオキシドブロムチモールブルーブロモチモ-ル ブル-3′,3′-ジブロモチモールスルホンフタレインブロモチモールブルー (0.1%, 約50%エタノール溶液)ブロモチモールブルー溶液ブロモチモールブルー SOLUTION ACID-BASE INDICATORブロモチモールブルースルトン型 ACS REAGENT,REAG. PH. EUR.,INDICATORブロモチモールブルー溶液 PH 6.0-7.6 滴定用ブロモチモールブルー (BTB)ブロモチモールブルーエタノール(50)溶液 (1G/L)ブロモチモールブルーエタノール(50)溶液 (1G/L)(スポイト付)ブロモチモールブルー溶液 (0.4G/L)0.1W/V%ブロモチモールブルー・エタノール(50)溶液BTBBLBROMOTHYMOL BLUE SOLUTION3',3''-DIBROMOTHYMOLSULFONPHTHALEINNsc 7819BETZ 0417NSC 42609ol)s,s-dioxideBromothmol blue
Blue, BromothymolThymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-, S,S-dioxideRefChem:121663DTXCID9047831Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-methylethyl))-, S,S-dioxide200-971-24,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis(2-bromo-3-methyl-6-(1-met-hylethyl)phenol) S,S-dioxide3,3'-Dibromothymolsulfonphthalein

データベース識別子

CAS
76-59-5
PubChem CID
6450
DTXSID
DTXSID3058799
ChEMBL
CHEMBL3392578
ChEBI
CHEBI:86155
UNII
VGU4LM0H96
EC Number
200-971-2
Nikkaji
J3.794.492K

物性

構造計算による物性

XLogP
7.6
極性表面積
92.2 Ų
水素結合供与体数
2
水素結合受容体数
5
回転可能結合数
4
重原子数
35

実験および物理化学的性質

Physical DescriptionOdorless white to cream-colored solid; Available as pure compound, monosodium salt, and dilute solutions; [CHEMINFO]

物理化学的性質

融点
200 · 200-202 °C (lit.)
比重(密度)
1.4668 · 1.4668 (estimate)
闪点
38 °C · 38 °C
貯蔵温度
5 °C · Store at +5°C to +30°C.
溶解性
水とベンゼンにわずかに溶け、エタノールとエーテルに溶け、石油エーテルに溶けない。
外見
個体

化学的性質

化学的特性Pale purple crystalline powder

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 77.8% (7 of 9) of all reports.

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (11.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 7 of 9 reports by companies.；There are 2 notifications provided by 2 of 9 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 2 件

Chemical: Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide

Bromothymol blue: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryDust may be irritating if inhaled; [CHEMINFO]
Hazard Classes and CategoriesAcute Tox. 4 (11.1%)；Skin Irrit. 2 (11.1%)；Eye Irrit. 2 (11.1%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

法規制情報

Regulatory Information · 2 件

Chemical: Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-, S,S-dioxide

Bromothymol blue: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk
3
tsca
TSCA listed
rtecs
SJ450000
ridadr
1170
hs_code
29349990
risk_code
10-41-36/37/38-20/21/22

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)

Chemicals and substances that impart color including soluble dyes and insoluble pigments. They are used in INKS; PAINTS; and as INDICATORS AND REAGENTS.

用途と製造

UsesA sulfonphthalein dye used as a pH indicator; [CHEMINFO] Used as a pH indicator for the pH range of 5.8-7.6 and 10.2-11.8; [Ullmann]
Use ClassificationCosmetics -> Cosmetic colorant
General Manufacturing InformationPhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-: ACTIVE
応用分野 · 5 件

用途1. 酸塩基指示薬 2. 吸着指示薬

用途pH測定用、中和滴定用指示薬(強塩基-強酸系)。

説明Bromothymol blue is a pH indicator for weak acids and bases. In neutral solution, it appears bluish-green. At pH above 7.6 it appears blue, and at pH below 6.0 it appears yellow.Bromothymol blue (BTB) is an anionic dye. It can be protonated or deprotonated to generate yellow or blue. BTB helps to make ion-pair complex, that is used to identify several pharmaceutical compounds with the help of extractive spectrophotometric methods.

使用Bromothymol blue is a chemical indicator for weak acids and bases.

一般的な説明Bromothymol blue is a pH indicator which is sparingly soluble in water, benzene but is soluble in ethanol. It is insoluble in petroleum ether. It has its major uses in Sol-gel matrix, fuel cells, optical sensors, combustion gas detection system. It is considered as a toxic reagent.

調製方法 · 2 件

製造方法Bromothymol blue is synthesized by adding elemental bromine to the thymol blue in a solution of glacial acetic acid.To prepare a solution that is used as a pH indicator, we should dissolve 0.10 g in an 8.0 cm3 N/50 NaOH and then dilute it with water to 250 cm3. To prepare a solution used as an indicator in volumetric work, we should dissolve 0.1 g in the 100 cm3 of 50% (v/v) ethanol.

純化方法Dissolved the dye in aqueous 5% NaHCO3 solution and precipitate it from the hot solution by dropwise addition of aqueous HCl. Repeat this until the extinction at max 420nm does not increase. It is an indicator: aqueous solutions are yellow at pH 6.0, and blue at pH 7.6. [Beilstein 19/3 V 461.]

上流・下流製品情報

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補足説明

定義ChEBI: A member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl groups.

関連反応

2 件
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