基本情報
- CAS
125-20-2- 標準SMILES
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21- InChIKey
LDKDGDIWEUUXSH-UHFFFAOYSA-N- 分子式
- C28H30O4
- 平均分子量
- 430.5 g/mol
- 単同位体質量
- 430.21440944
概要
Thymophthalein is a terpene lactone.
名称と識別子
- 優先名称
- Thymolphthalein
- IUPAC
- 3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
- 現地名
- チモールフタレイン
- 英語名
- Thymolphthalein
- 分子式
- C28H30O4
- 分子量
- 430.54
名称と別名
THYMOLPHTHALEIN125-20-2Thymophthalein1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-YG5I28WSQPNSC-2186Phenolphthalein, 5',5''-diisopropyl-2',2''-dimethyl-3,3-Bis(4-hydroxy-5-isopropyl-o-tolyl)phthalideDTXSID20516331(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-2-methyl-5-(1-methylethyl)phenyl)-RefChem:189869DTXCID3030185
名称をさらに表示
チモールフタレインチモールフタレイン (0.1%, 約95%エタノール溶液)3,3-ビス(4-ヒドロキシ-2-メチル-5-イソプロピルフェニル)イソベンゾフラン-1(3H)-オン3,3-ビス(2-メチル-4-ヒドロキシ-5-イソプロピルフェニル)イソベンゾフラン-1(3H)-オン3,3-ビス(4-ヒドロキシ-5-イソプロピル-2-メチルフェニル)-1(3H)-イソベンゾフラノン3,3-ビス(4-ヒドロキシ-5-イソプロピル-2-メチルフェニル)イソベンゾフラン-1(3H)-オン4,4'-[(3-オキソ-1,3-ジヒドロイソベンゾフラン)-1,1-ジイル]ビス(2-イソプロピル-5-メチルフェノール)3,3-ビス[4-ヒドロキシ-2-メチル-5-(1-メチルエチル)フェニル]-1(3H)-イソベンゾフラノンチモールフタレイン溶液チモールフタレイン溶液 PH 9.3-10.5 PH測定用チモールフタレイン溶液 PH 9.3-10.5 滴定用チモールフタレインエタノール溶液 (1G/L)チモールフタレインエタノール溶液 (1G/L)(スポイト付)
物性
構造計算による物性
- XLogP
- 6.8
- 極性表面積
- 66.8 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 636
実験および物理化学的性質
Chemical ClassesDyes -> Indicator Dyes
Endocrine DisruptorsPotential endocrine disrupting compound
Physical Description
CBI
White solid; Available as pure compound, soluble monosodium salt, and solution; [CHEMINFO]
物理化学的性質
- 融点
- 251 · 251-253 °C(lit.)
- 沸点
- 504.79 °C · 504.79°C (rough estimate)
- 比重(密度)
- 0.92 g/mL · 0.92 g/mL at 25 °C
- 蒸気圧
- 0.002 Pa · 0.002Pa at 90℃
- 屈折率
- 1.64 · 1.6400 (estimate)
- 闪点
- 74 °F · 74 °F
- 貯蔵温度
- no restrictions.
- 溶解性
- エタノール: 透明度テストに合格
- 外見
- 低融点質量
- 酸解離定数(Pka)
- 9.7 · 9.70, 10.0(at 25℃)
- 比重
- 0.92 · 0.92
- 色
- 白色～やや黄色
- 臭い (Odor)
- マイルドな特有の臭い
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 31.7% (13 of 41) of reports.
Danger
H341 (53.7%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
P203, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 7 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: 1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-
1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 24-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/27364
1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryThe dust may cause irritation; [CHEMINFO]
Hazard Classes and CategoriesMuta. 2 (53.7%)
安全データ
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1170 3/PG 3
- hs_code
- 29322980
- risk_code
- 11-40-10
- 安衛法
- 57,57-2
- 消防法
- 危-4-A-II
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 phthalein dye used as a pH indicator and chemical reagent; [CHEMINFO] Used as a pH indicator for the pH range of 9.3-10.5; [Ullmann]
U.S. Production2023: <50,000 lb
Industry UsesDye
Household ProductsInformation on 7 consumer products that contain Thymolphthalein in the following categories is provided:
General Manufacturing Information
Petroleum Refineries
1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-: ACTIVE
応用分野
用途酸塩基指示薬 : pH9.4～10.6において無色から青色に変わる。
使用Thymolphthalein is a pH sensitive dye that has multiple uses such as testing hydration and/or saliva testing.
Thymolphthalien is an acid-base indicator which is colourless in acidic form and deep blue in basic form. Acidic form retains hydrogen on each hydroxyl group. It is suitable in preparing disappearing ink.
関連反応
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化合物ノート
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