Bromthymolblau
Bromothymol Blue
Grundinformationen
- CAS
76-59-5- Standard-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- Summenformel
- C27H28Br2O5S
- Durchschnittliche Molmasse
- 624,4 g/mol
- Monoisotopische Masse
- 622,00242
Überblick
Bromothymol blue is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl groups. It has a role as a dye, an acid-base indicator and a two-colour indicator. It is a polyphenol, an organobromine compound, a 2,1-benzoxathiole, a sultone and an arenesulfonate ester.
Namen und Bezeichner
- Bevorzugter Name
- Bromothymol Blue
- IUPAC
- 2-bromo-4-[3-(3-bromo-4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methyl-6-propan-2-ylphenol
- Lokaler Name
- Bromthymolblau
- Englischer Name
- Bromothymol Blue
- Summenformel
- C27H28Br2O5S
- Molmasse
- 624.38
Namen und Synonyme
Bromothymol blue76-59-5BROMTHYMOL BLUEDibromothymolsulfophthaleinBlue, BromthymolBlue, BromothymolDibromothymolsulfonphthaleinVGU4LM0H96DTXSID3058799NSC7819NSC-7819Thymol, 6,6'-(3H-2,1-benzoxathiol-3-ylidene)bis(2-bromo-, S,S-dioxide
Weitere Namen anzeigen
BTBBLBROMOTHYMOL BLUE SOLUTION3',3''-DIBROMOTHYMOLSULFONPHTHALEINNsc 7819BETZ 0417NSC 42609ol)s,s-dioxideBromothmol blue
CHEBI:86155Thymol, 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
Datenbank-Bezeichner
- CAS
76-59-5- PubChem CID
- 6450
- DTXSID
DTXSID3058799- ChEMBL
CHEMBL3392578- ChEBI
CHEBI:86155- UNII
- VGU4LM0H96
- EC Number
- 200-971-2
- Nikkaji
- J3.794.492K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7,6
- Polarare Oberfläche (TPSA)
- 92,2 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 5
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 818
Experimentelle und physikochemische Eigenschaften
Chemical ClassesDyes -> Indicator Dyes
CosmeticsCosmetic colorant
LogP2.78
Physical DescriptionOdorless white to cream-colored solid; Available as pure compound, monosodium salt, and dilute solutions; [CHEMINFO]
Physikochemische Eigenschaften
- Schmelzpunkt
- 200 · 200-202 °C (lit.)
- Dichte
- 1.4668 · 1.4668 (estimate)
- Flammpunkt
- 38 °C · 38 °C
- storage temp.
- 5 °C · Store at +5°C to +30°C.
- Löslichkeit
- Solubility Sparingly soluble in water, benzene; soluble in ethanol, ether; insoluble in petroleum ether
- Aggregatzustand
- Solid
- Siedepunkt
- 614.3 · 614.3±55.0 °C(Predicted)
- pka
- 7 · 7.0, 7.1(at 25℃)
- Farbe
- Pink-brown to purple
- Geruch (Odor)
- Characteristic odour
- PH
- 6 · pH : 6.0~7.6
- Wasserlöslichkeit
- slightly soluble
- Merck
- 14 · 14,1445
- BRN
- 373934 · 373934
- Stabilität
- Stable. Incompatible with strong oxidizing agents.
- Major Application
- Sol-gel matrix, fuel cells, optical sensors, combustion gas detection system, paints, toys, cleaning products, detergents, textiles, food freshness sensor, identifying fresh and stale rice,wheat, detecting microorganisms, bacterial growth, psychoactive drug, dental materials
- Kosmetik-Inhaltsstoffe Funktionen
- COLORANT
- InChI
- 1S/C27H28Br2O5S/c1-13(2)17-11-20(15(5)23(28)25(17)30)27(19-9-7-8-10-22(19)35(32,33)34-27)21-12-18(14(3)4)26(31)24(29)16(21)6/h7-14,30-31H,1-6H3
- InChIKey
- NUHCTOLBWMJMLX-UHFFFAOYSA-N
- SMILES
- CC(C)c1cc(c(C)c(Br)c1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C(C)C)c(O)c(Br)c4C
- LogP
- 8.6 · 8.600 (est)
- CAS Datenbank
- 76 · 76-59-5(CAS DataBase Reference)
- EPA chemische Informationen
- Bromothymol blue (76-59-5)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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]
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.
Gefahrenhinweise
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 SummaryDust may be irritating if inhaled; [CHEMINFO]
Hazard Classes and CategoriesAcute Tox. 4 (11.1%)
Sicherheit und Schutzausrüstung
Protective Action Criteria (PAC)
12 [mg/m3]
130 [mg/m3]
790 [mg/m3]
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1170
- hs_code
- 29349990
- RTECS-Nr.
- SJ450000
- risk_code
- 10-41-36/37/38-20/21/22
- hazard_code
- Xn
- safety_code
- 24/25-39-26-36
- hazard_class
- 3
- packing_group
- III
- 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
UsesA 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 ClassificationCosmetics -> Cosmetic colorant
General Manufacturing InformationPhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2-bromo-3-methyl-6-(1-methylethyl)-: ACTIVE
Anwendungen
BeschreibungBromothymol blue is a pH indicator for weak acids and bases. In neutral solution, it appears bluish-green. At pH above 7.6 it appears blue, and at pH below 6.0 it appears yellow.Bromothymol blue (BTB) is an anionic dye. It can be protonated or deprotonated to generate yellow or blue. BTB helps to make ion-pair complex, that is used to identify several pharmaceutical compounds with the help of extractive spectrophotometric methods.
VerwendenBromothymol blue is a chemical indicator for weak acids and bases.
Darstellung
synthetischeBromothymol blue is synthesized by adding elemental bromine to the thymol blue in a solution of glacial acetic acid.To prepare a solution that is used as a pH indicator, we should dissolve 0.10 g in an 8.0 cm3 N/50 NaOH and then dilute it with water to 250 cm3. To prepare a solution used as an indicator in volumetric work, we should dissolve 0.1 g in the 100 cm3 of 50% (v/v) ethanol.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Ergänzende Hinweise
DefinitionChEBI: A member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl groups.
Zugehörige Reaktionen
2
Notizen zur Verbindung
Wird geladen…