Tetrabromophenol Blue CAS#: 4430-25-5; 凯望编码 (ChemWhat Code): 96491

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名Tetrabromophenol Blue
IUPAC Name2,6-dibromo-4-[4,5,6,7-tetrabromo-3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
分子结构structure-of-Tetrabromophenol-Blue-CAS-4430-25-5
CAS编号 4430-25-5
EINECS Number224-622-9
MDL NumberMFCD00005876
Beilstein Registry Number378438
别名4,4′-(4,5,6,7-tetrabrom-1,1-dioxido-3h-2,1-benzoxathiol-3,3-diyl)bis(2,6-dibrombenzolol)
4,4′-(4,5,6,7-Tetrabrom-1,1-dioxido-3H-2,1-benzoxathiol-3,3-diyl)bis(2,6-dibromphenol)
4,4′-(4,5,6,7-Tetrabromo-1,1-dioxido-3H-2,1-benzoxathiole-3,3-diyl)bis(2,6-dibromophenol)
4,4′-(4,5,6,7-Tétrabromo-1,1-dioxydo-3H-2,1-benzoxathiole-3,3-diyl)bis(2,6-dibromophénol)
Phenol, 4,4′-(4,5,6,7-tetrabromo-1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-
4,4′-(4,5,6,7-tetrabromo-3h-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromophenol) s,s-dioxide
3,3′,3”,4,5,5′,5”,6-Octabromophenolsulfonphthalein
3′,3”,5′,5”-Tetrabromophenol-4,5,6,7-tetrabromosulfonephthalein
3,3-bis(3,5-dibromo-4-hydroxyphenyl)-4,5,6,7-tetrabromobenzo[c]1,2-oxathiolene -1,1-dione
3,3-bis(3,5-dibromo-4-hydroxyphenyl)-4,5,6,7-tetrabromobenzo[c]1,2-oxathiolene-1,1-dione
3,4,5,6,3′,5′,3”,5”-Octabromophenolsulfonphthalein
4,4′-(4,5,6,7-Tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromophenol) S,S-dioxide
4,4′-(4,5,6,7-tetrabromo-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromophenol] S,S-dioxide
4,5,6,7-Tetrabromo-3,3-bis(3,5-dibromo-4-hydroxyphenyl)-2,1λ6-benzoxathiole-1,1(3H)-dione
4,5,6,7-Tetrabromo-3,3-bis(3,5-dibromo-4-hydroxyphenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
4,5,6,7-Tetrabromo-3,3-bis(3,5-dibromo-4-hydroxy-phenyl)-3H-benzo[c][1,2]oxathiole 1,1-dioxide
Benzenesulfonic acid, 2-(bis(3,5-dibromo-4-hydroxyphenyl)hydroxymethyl)-3,4,5,6-tetrabromo- (9CI)
Tetrabromophenol blue
Tetrabromophenyl blue
Tetrabromphenol tetrabromsulfonphthalein
分子式C19H6Br8O5S
分子量985.54
InChIInChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H
InChI KeyQPMIVFWZGPTDPN-UHFFFAOYSA-N
Canonical SMILESC1=C(C=C(C(=C1Br)O)Br)C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)S(=O)(=O)O2)C4=CC(=C(C(=C4)Br)O)Br
Patent Information
Patent IDTitlePublication Date
CN116375681Water-phase synthesis method of tetrabromophenol tetrahalosulfophthalein2023
CN116425714Preparation method of tetrabromophenol tetrahalosulfophthalein2023

Physical Data

AppearanceLight yellow flaky solid
SolubilityIt is soluble in water as well as soluble in alcohol, benzene.
Flash Point88 ºC
Refractive index1.5560 (estimate)
SensitivityAir Sensitive & Hygroscopic
Melting Point, °C Solvent (Melting Point)
acetic acid
Dissociation Exponent (pK)Temperature (Dissociation Exponent), °CSolvent (Dissociation Exponent)Method (Dissociation Exponent)
3.5225H2Ospectrophotometric

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)
Spectrumnegative secondary ions, positive secondary ions
Tetrabromophenol Blue CAS#: 4430-25-5 NMRHNMR-of-Tetrabromophenol-Blue-CAS-4430-25-5
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Spectrumbenzene280 – 570 nm5740
Absorption maximaH2O440, 6108600, 3120

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Tetrabromophenol Blue CAS# 4430-25-5
Route of Synthesis (ROS) of Tetrabromophenol Blue CAS# 4430-25-5
ConditionsYield
With lithium bicarbonate In acetonitrile at 45℃;85.8 g
With sodium hydrogencarbonate In acetonitrile at 55℃;2653 g
With hydrogen In ethyl acetate under 760.051 Torr; for 2h; Heating; Flow reactor; Green chemistry;83.9%

Safety and Hazards

Pictogram(s)corrosion
SignalDanger
GHS Hazard StatementsH318 (97.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
H412 (94.9%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Information may vary between notifications depending on impurities, additives, and other factors.
Precautionary Statement CodesP264+P265, P273, P280, P305+P354+P338, P317, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS Code290621
StorageStore in a cool(2-8 °C) and dry place, and away from light
Shelf Life2 years
Market PriceUSD
Druglikeness
Lipinski rules component
分子量985.552
logP9.386
HBA3
HBD2
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)92.21
Rotatable Bond (RotB)2
Matching Veber Rules2
Use Pattern
Cosmetics/dental/toilet
bleaching and coloring composition for fibers in combination with one or more alkalizing agent, one or more bleaching compounds, HC Blue 18 and/or its salt and second aqueous composition containing one or more oxidizing agents
bleaching and coloring composition for human hair
bleaching and coloring composition for human keratin fibers

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