ブロモチモール ブルーを
Bromothymol Blue
基本情報
- CAS
76-59-5- 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
概要
Bromothymol blue is 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. It has a role as a dye, an acid-base indicator and a two-colour indicator. It is a polyphenol, an organobromine compound, a 2,1-benzoxathiole, a sultone and an arenesulfonate ester.
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-2,1λ6-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 BLUEDibromothymolsulfophthaleinBlue, BromthymolBlue, BromothymolDibromothymolsulfonphthaleinVGU4LM0H96DTXSID3058799NSC7819NSC-7819Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-, S,S-dioxide
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
CHEBI:86155Thymol, 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
- 形式電荷
- 0
- 複雑度
- 818
実験および物理化学的性質
Chemical ClassesDyes -> Indicator Dyes
CosmeticsCosmetic colorant
LogP2.78
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
- 沸点
- 614.3 · 614.3±55.0 °C(Predicted)
- 酸解離定数(Pka)
- 7 · 7.0, 7.1(at 25℃)
- 色
- ピンクブラウンからパープル
- 臭い (Odor)
- 特有の臭い
- PH
- 6 · pH : 6.0~7.6
- 水溶解度
- わずかに溶ける
- Merck
- 14 · 14,1445
- BRN
- 373934 · 373934
- 安定性
- 安定。強力な酸化剤とは相容れない。
- 主な用途
- ゾルゲルマトリックス、燃料電池、光センサー、燃焼ガス検知システム、塗料、玩具、洗浄剤、洗剤、繊維、食品鮮度センサー、新鮮な米と古くなった米の識別、小麦、微生物の検出、細菌の増殖、向精神薬、歯科材料
- 化粧品成分の機能
- 着色剤
- InChI
- 1S/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
- InChIKey
- NUHCTOLBWMJMLX-UHFFFAOYSA-N
- SMILES
- CC(C)c1cc(c(C)c(Br)c1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C(C)C)c(O)c(Br)c4C
- LogP
- 8.6 · 8.600 (est)
- CAS データベース
- 76 · 76-59-5(CAS DataBase Reference)
- EPAの化学物質情報
- Bromothymol blue (76-59-5)
化学的性質
化学的特性Pale purple crystalline powder
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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]
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.
危険有害性情報
Regulatory Information
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%)
安全と保護具
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
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
- 安衛法
- 57,57-2
- hazard_code
- Xn
- safety_code
- 24/25-39-26-36
- hazard_class
- 3
- packing_group
- III
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
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
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
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
上流原料
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
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化合物ノート
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