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
Weitere Namen anzeigen
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
- Formalladung
- 0
- Komplexität
- 636
Experimentelle und physikochemische Eigenschaften
Physical Description
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
- storage temp.
- no restrictions.
- Löslichkeit
- ethanol: clarity passes test
- Aggregatzustand
- Low Melting Mass
- pka
- 9.7 · 9.70, 10.0(at 25℃)
- Wichte
- 0.92 · 0.92
- Farbe
- White to slightly yellow
- Geruch (Odor)
- Mild characteristic odor
- PH
- 8.6 · 8.6~10.5
- Explosionsgrenze
- 3.3 · 3.30-19%
- Wasserlöslichkeit
- insoluble
- Merck
- 14 · 14,9401
- BRN
- 359413 · 359413
- Major Application
- Display device, semiconductors, recording materials, photoconductors, sol-gel matrix, tin electroplating process, counterfeit-proof paper, authentication system forsecure documents, inks, pencil leads, correction fluid, paints, petroleum marker, tennis ball, adhesives, floor coatings, textiles, detergents, insecticide, lotion, cleaning pads, food storage, determine bacterial growth, Streptococci in saliva, dental impressionmaterials
- InChI
- 1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
- InChIKey
- GRBHJPCWQRVGND-UHFFFAOYSA-N
- SMILES
- CC(C)c1cc(c(C)cc1O)C2(OC(=O)c3ccccc23)c4cc(C(C)C)c(O)cc4C
- LogP
- 3.682 at · 3.682 at 25℃
- CAS Datenbank
- 125 · 125-20-2(CAS DataBase Reference)
- EPA chemische Informationen
- Thymolphthalein (125-20-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1170 3/PG 3
- hs_code
- 29322980
- risk_code
- 11-40-10
- hazard_code
- F,Xn
- safety_code
- 7-16-36/37-24/25-22
- hazard_class
- 3
- packing_group
- II
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
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.
Verwendung und Herstellung
General Manufacturing Information
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.
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