Bromocresol Green (HCID 6451)

Überblick

Bromocresolgreen is a member of benzofurans.

Namen und Bezeichner

Bevorzugter Name: Bromocresol Green
IUPAC: 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-3-methylphenol
Lokaler Name: Bromkresolgrün
Englischer Name: Bromocresol green
Summenformel: C21H14Br4O5S
Molmasse: 698.01

Namen und Synonyme

Bromocresol green76-60-8BROMCRESOL GREENTetrabromo-m-cresolphthalein sulfone3',3'',5',5''-Tetrabromo-m-cresolsulfonephthaleinDTXSID90444598YGN0Y942MNSC-7817DTXCID7024459m-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-, S,S-dioxidePhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methyl-Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-3-methyl-, S,S-dioxide

Weitere Namen anzeigen

GreenBCGBROMOCRESOL BLUEBROMOCRESOL GREEN INDICATORBROMOCRESOL GREEN SULTONE FORMBACILLUS OF CALMETTE AND GUERINγ-Sultonevertdebromocresoltetrabromo-m-cresolphthaleinsulfone

Green, BromcresolPhenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxideGreen, BromocresolTetrabromocresolsulfonphthalein3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1$l^(6)-benzoxathiole-1,1-dione3,3-bis(3,5-dibromo-4-hydroxy-2-methylphenyl)-3H-2,1$l^{6}-benzoxathiole-1,1-dionem-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxideRefChem:191

Datenbank-Bezeichner

CAS: 76-60-8
PubChem CID: 6451
DTXSID: DTXSID9044459
ChEMBL: CHEMBL145704
ChEBI: CHEBI:183839
UNII: 8YGN0Y942M
EC Number: 200-972-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 6,5
Polarare Oberfläche (TPSA): 92,2 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 31
Formalladung: 0
Komplexität: 742

Experimentelle und physikochemische Eigenschaften

Chemical ClassesDyes -> Indicator Dyes

CosmeticsCosmetic colorant

Endocrine DisruptorsPotential endocrine disrupting compound

Melting Point218.5 °C

Physical DescriptionOdorless, light yellow purple solid; Available as pure compound, monosodium salt, and dilute solutions; [CHEMINFO]

Collision Cross Section217.0 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9044459]

Physikochemische Eigenschaften

Schmelzpunkt: 225 °C · 225 °C (dec.) (lit.)
Dichte: 0.79 g/mL · 0.79 g/mL at 20 °C
Flammpunkt: 12 °C · 12 °C
storage temp.: no restrictions.
Löslichkeit: Solubility Sparingly soluble in water; soluble in ethanol, ether, ethyl acetate
Aggregatzustand: Powder/Solid
pka: 4.7 · 4.7(at 25℃)
Siedepunkt: 626 · 626.0±55.0 °C(Predicted)
Farbe: Pale orange
PH: 3.8 · 3.8~5.4
Wasserlöslichkeit: slightly soluble
Merck: 14 · 14,1386
BRN: 372527 · 372527
Henry's Law Constant: 1.5 · 1.5×1013 mol/(m3Pa) at 25℃, Zhang et al. (2010)
Stabilität: Stable. Incompatible with strong oxidizing agents.
Major Application: Sol-gel matrix, fuel cells, sensors, display device, inks, paints, one-steptester for ammonia, cosmet-tester for ammonia, packaging system, textiles, cleansing products, detergents, cosmetics, diapers, identifying fresh and stale rice, monitoring fish spoilage, detecting carbohydrates, lacting acid bacteria, treating neoplasms, cancer, vaginal infection test method, drugs, dental materials
Kosmetik-Inhaltsstoffe Funktionen: COLORANT
InChI: 1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChIKey: FRPHFZCDPYBUAU-UHFFFAOYSA-N
SMILES: Cc1c(Br)c(O)c(Br)cc1C2(OS(=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4C
LogP: 7.8 · 7.800 (est)
CAS Datenbank: 76 · 76-60-8(CAS DataBase Reference)
EPA chemische Informationen: Bromcresol green (76-60-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 93.8% (15 of 16) of all reports.

Not Classified

Aggregated GHS information provided per 16 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-, S,S-dioxide

Hazard Traits - Bioaccumulation; Environmental Persistence

Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-: 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 CategoriesNot Classified

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 1219 3/PG 2
hs_code: 29349990
RTECS-Nr.: SJ7456000
risk_code: 11-36-67-36/37/38-20/21/22
hazard_code: F,Xi,Xn
safety_code: 7-16-24/25-26-37/39-36
hazard_class: 3
packing_group: II
Speicherklasse: 11 - Combustible Solids
Selbstentzündungstemperatur: 399 °C

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 1 Eintrag

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)

Verwendung und Herstellung

UsesA sulfonphthalein dye used as a pH indicator; [CHEMINFO] Used as a pH indicator for the pH range of 3.8-5.4; [Ullmann]

Use ClassificationCosmetics -> Cosmetic colorant

General Manufacturing InformationPhenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenBromocresol Green is a pH sensitive indicator used in the growth medium for microorganisms and titrations. It is useful in various colorimetric detection studies and as an actively tracking dye for DNA agarose gel electrophoresis. It acts as an inhibitor of prostaglandin E2 transport protein. It is also used in TLC for visualizing compounds containing functional groups having pKa less than 5.