3,3-Bis(4-hydroxy-5-isopropyl-o-tolyl)phthalid

Thymolphthalein

HCID 31316

Grundinformationen

CAS
125-20-2
Standard-SMILES
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21
InChIKey
LDKDGDIWEUUXSH-UHFFFAOYSA-N
Summenformel
C28H30O4
Durchschnittliche Molmasse
430,5 g/mol
Monoisotopische Masse
430,21440944

Überblick

Thymophthalein is a terpene lactone.

Namen und Bezeichner

Bevorzugter Name
Thymolphthalein
IUPAC
3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
Lokaler Name
3,3-Bis(4-hydroxy-5-isopropyl-o-tolyl)phthalid
Englischer Name
Thymolphthalein
Summenformel
C28H30O4
Molmasse
430.54

Namen und Synonyme

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
Weitere Namen anzeigen
TPThymolpthaleinThymol peptidethymolphthalein solutionTHYMOLPHTHALEIN INDICATORVEGPthymolphtaleineThymolphthaiein
204-729-7MLS000736489NSC21863,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-oneMFCD000059093,3-bis(4-hydroxy-5-isopropyl-2-methylphenyl)isobenzofuran-1(3H)-one5',5''-Diisopropyl-2',2''-dimethylphenolphthaleinTCMDC-123951

Datenbank-Bezeichner

CAS
125-20-2
PubChem CID
31316
DTXSID
DTXSID2051633
ChEMBL
CHEMBL587849
ChEBI
CHEBI:192239
UNII
YG5I28WSQP
EC Number
204-729-7
Nikkaji
J5.367H

Eigenschaften

Berechnete Struktureigenschaften

XLogP
6,8
Polarare Oberfläche (TPSA)
66,8 Ų
H-Brücken-Donoren
2
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
4
Schwere Atome
32

Experimentelle und physikochemische Eigenschaften

Chemical ClassesDyes -> Indicator Dyes
Endocrine DisruptorsPotential endocrine disrupting compound
Physical Description · 2 Einträge

CBI

White solid; Available as pure compound, soluble monosodium salt, and solution; [CHEMINFO]

Physikochemische Eigenschaften

Schmelzpunkt
251 · 251-253 °C(lit.)
Siedepunkt
504.79 °C · 504.79°C (rough estimate)
Dichte
0.92 g/mL · 0.92 g/mL at 25 °C
Dampfdruck
0.002 Pa · 0.002Pa at 90℃
Brechungsindex
1.64 · 1.6400 (estimate)
Flammpunkt
74 °F · 74 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

Regulatory Information · 4 Einträge

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%)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
UN 1170 3/PG 3
hs_code
29322980
risk_code
11-40-10
hazard_code
F,Xn

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 2 Einträge

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.

Verwendung und Herstellung

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 · 2 Einträge

Petroleum Refineries

1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-: ACTIVE

Anwendungen

VerwendenThymolphthalein is a pH sensitive dye that has multiple uses such as testing hydration and/or saliva testing.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter100 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

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