uspto-grants-1998_03 · 10.6084/m9.figshare.5104873.v1 · US05728650
查看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
- 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
Physical Description
Odorless white to cream-colored solid; Available as pure compound, monosodium salt, and dilute solutions; [CHEMINFO]
GHS
GHS分类
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
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
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
REGULATORY
法规信息
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
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
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
REACTIONS
参与反应
uspto-grants-1988_11 · 10.6084/m9.figshare.5104873.v1 · US04788172
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