结构:Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br
HCID6450

Bromothymol Blue

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

C27H28Br2O5S624.4 g/molCAS 76-59-5

IDENTITY

结构与身份

标准 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
单同位素质量
622.00242

COMPUTED

结构计算性质

已同步
XLogP
7.6
极性表面积
92.2 Ų
氢键供体
2
氢键受体
5
可旋转键
4
重原子
35
形式电荷
0
复杂度
818

PROPERTIES

实验与物化性质

来源:PubChem
Physical Description

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

GHS

GHS 分类

来源:PubChem
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];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.

HAZARDS

危害信息

来源:PubChem
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 Summary

Dust may be irritating if inhaled; [CHEMINFO]

Hazard Classes and Categories

Acute Tox. 4 (11.1%);Skin Irrit. 2 (11.1%);Eye Irrit. 2 (11.1%)

SAFETY

安全与防护

来源:PubChem
Protective Action Criteria (PAC)

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

REGULATORY

法规信息

来源:PubChem
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

PHARMACOLOGY

药理信息

来源:PubChem
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.

USES

用途与制造

来源:PubChem
Uses

A 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 Classification

Cosmetics -> Cosmetic colorant

General Manufacturing Information

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

ALIASES

名称与别名

100
Bromothymol blue76-59-5BROMTHYMOL BLUEDibromothymolsulfophthaleinDibromothymolsulfonphthaleinVGU4LM0H96DTXSID3058799NSC7819NSC-7819CHEBI:86155Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-, S,S-dioxideBlue, BromthymolBlue, 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

REACTIONS

参与反应

2