Bromocresol Green (HCID 6451)

概要

Bromocresolgreen is a member of benzofurans.

名称と識別子

優先名称: Bromocresol Green
IUPAC: 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol
現地名: ブロモクレゾールグリーン
英語名: Bromocresol green
分子式: C21H14Br4O5S
分子量: 698.01

名称と別名

Bromocresol green76-60-8BROMCRESOL GREENTetrabromo-m-cresolphthalein sulfone3',3'',5',5''-Tetrabromo-m-cresolsulfonephthaleinDTXSID90444598YGN0Y942MNSC-7817DTXCID7024459m-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-, S,S-dioxidePhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methyl-Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methyl-, S,S-dioxide

名称をさらに表示

ブロモクレゾールグリーン (0.04% 水溶液)ブロモクレゾールグリーンブロモクレゾールグリーン (0.04%, 約50%エタノール溶液)ブロモクレゾールグリーン (エタノール溶液)ブロムクレゾールグリーン3,3-ビス(3,5-ジブロモ-4-ヒドロキシ-2-メチルフェニル)-3H-2,1-ベンゾオキサチオール1,1-ジオキシドブロモクレゾールブルーブロムクレゾール緑3,3',5,5'-テトラブロモ-m-クレゾールスルホンフタレインブロモクレゾ-ルグリ-ン3′,3′,5′,5′-テトラブロモ-M-グレゾールスルホンフタレインブロモクレゾールグリーン (0.04%水溶液)ブロモクレゾールグリーン溶液ブロモクレゾールグリーンスルトン型 REAG. PH. EUR.,INDICATORブロモクレゾールグリーン (BCG)ブロモクレゾールグリーンエタノール(50)溶液 (1G/L)ブロモクレゾールグリーンエタノール(50)溶液 (1G/L)(スポイト付)ブロモクレゾールグリーン、スルトン型3,3-ビス(3,5-ジブロモ-4-ヒドロキシ-2-メチルフェニル)-1,3-ジヒドロ-2,1-ベンゾオキサチオール-1,1-ジイウム-1,1-ビス(オラート)3,3′,5,5′-テトラブロモ-m-クレゾールスルホンフタレインGreenBCGBROMOCRESOL BLUEBROMOCRESOL GREEN INDICATORBROMOCRESOL GREEN SULTONE FORMBACILLUS OF CALMETTE AND GUERINγ-Sultonevertdebromocresoltetrabromo-m-cresolphthaleinsulfone

Green, BromcresolPhenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxideGreen, BromocresolTetrabromocresolsulfonphthalein3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1$l^(6)-benzoxathiole-1,1-dione3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dionem-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxideRefChem:191

データベース識別子

CAS: 76-60-8
PubChem CID: 6451
DTXSID: DTXSID9044459
ChEMBL: CHEMBL145704
ChEBI: CHEBI:183839
UNII: 8YGN0Y942M
EC Number: 200-972-8

物性

構造計算による物性

XLogP: 6.5
極性表面積: 92.2 Å²
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: 2
重原子数: 31
形式電荷: 0
複雑度: 742

実験および物理化学的性質

Chemical ClassesDyes -> Indicator Dyes

CosmeticsCosmetic colorant

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point218.5 °C

Physical DescriptionOdorless, light yellow purple solid; Available as pure compound, monosodium salt, and dilute solutions; [CHEMINFO]

Collision Cross Section217.0 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9044459]

物理化学的性質

融点: 225 °C · 225 °C (dec.) (lit.)
比重(密度): 0.79 g/mL · 0.79 g/mL at 20 °C
闪点: 12 °C · 12 °C
貯蔵温度: no restrictions.
溶解性: 溶解度水にやや溶けにくい。エタノール、エーテル、酢酸エチルに可溶
外見: 粉体・固形
酸解離定数(Pka): 4.7 · 4.7(at 25℃)
沸点: 626 · 626.0±55.0 °C(Predicted)
色: ペールオレンジ
PH: 3.8 · 3.8~5.4
水溶解度: わずかに溶ける
Merck: 14 · 14,1386
BRN: 372527 · 372527
Henry's Law Constant: 1.5 · 1.5×1013 mol/(m3Pa) at 25℃, Zhang et al. (2010)
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、センサー、表示装置、インク、塗料、アンモニアワンステップテスター、アンモニア化粧品テスター、包装システム、繊維、洗浄製品、洗剤、化粧品、おむつ、生米と古米の識別、魚の腐敗監視、炭水化物の検出、乳酸菌、腫瘍の治療、癌、膣感染症検査法、医薬品、歯科材料
化粧品成分の機能: 着色剤
InChI: 1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChIKey: FRPHFZCDPYBUAU-UHFFFAOYSA-N
SMILES: Cc1c(Br)c(O)c(Br)cc1C2(OS(=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4C
LogP: 7.8 · 7.800 (est)
CAS データベース: 76 · 76-60-8(CAS DataBase Reference)
EPAの化学物質情報: Bromcresol green (76-60-8)

化学的性質

化学的特性tan to yellow crystals

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 93.8% (15 of 16) of all reports.

Not Classified

Aggregated GHS information provided per 16 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

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

Hazard Traits - Bioaccumulation; Environmental Persistence

Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-: 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 CategoriesNot Classified

安全と保護具

Protective Action Criteria (PAC) · 3 件

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

安全データ

wgk: 3
tsca: TSCA listed
rtecs: SJ7456000
ridadr: UN 1219 3/PG 2
hs_code: 29349990
risk_code: 11-36-67-36/37/38-20/21/22
安衛法: 57,57-2
消防法: 危-4-A-II
hazard_code: F,Xi,Xn
safety_code: 7-16-24/25-26-37/39-36
hazard_class: 3
packing_group: II
自然発火温度: 399 °C
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

MeSH Pharmacological Classification · 1 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)

用途と製造

UsesA sulfonphthalein dye used as a pH indicator; [CHEMINFO] Used as a pH indicator for the pH range of 3.8-5.4; [Ullmann]

Use ClassificationCosmetics -> Cosmetic colorant

General Manufacturing InformationPhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-: ACTIVE

応用分野 · 1 件

使用Bromocresol Green is a pH sensitive indicator used in the growth medium for microorganisms and titrations. It is useful in various colorimetric detection studies and as an actively tracking dye for DNA agarose gel electrophoresis. It acts as an inhibitor of prostaglandin E2 transport protein. It is also used in TLC for visualizing compounds containing functional groups having pKa less than 5.

調製方法 · 1 件

純化方法Crystallise the dye from glacial acetic acid or dissolve it in aqueous 5% NaHCO3 solution and precipitate it from the hot solution by dropwise addition of aqueous HCl. Repeat this until the UV/VIS-extinction did not increase 423nm. It is an indicator: at pH 3.81 at max (yellow) and pH 5.4 (blue-green). [Beilstein 19/3 V 460.]