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Molecular Structure of 3',3'',5',5''-Tetrabromo-m-cresolsulfonephthalein (CAS NO.76-60-8):
IUPAC Name: 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-1,1-dioxobenzo[c]oxathiol-3-yl]-3-methylphenol
Molecular Formula: C21H14Br4O5S
Formula Weight: 698.01
Melting point: 225 °C
H bond acceptors: 5
H bond donors: 2
Freely Rotating Bonds: 4
Polar Surface Area: 70.21Å2
Index of Refraction: 1.715
Molar Refractivity: 132.51 cm3
Molar Volume: 337 cm3
Surface Tension: 68.3 dyne/cm
Density: 2.07 g/cm3
Flash Point: 332.4 °C
Boiling Point: 626 °C at 760 mmHg
Index of Refraction: 1.715
Vapour Pressure: 2.91E-16 mmHg at 25°C
EINECS: 200-972-8
Storage temp: Store at RT.
Water Solubility: slightly soluble
Merck: 14,1386
BRN: 372527
Stability: Stable. Incompatible with strong oxidizing agents.
Product Categories: Organics;Analytical Chemistry;Indicator (pH); pH Indicators; TLC Stains; B; Stains and Dyes; Stains&Dyes, A to; Flavones, Flavonoids, FoodstuffsDerivatization Reagents TLC; Organic Acids, Carboxylic AcidsDerivatization Reagents; Derivatization Reagents TLC; TLC Reagents, A-C; TLC ReagentsDerivatization Reagents TLC; TLC Visualization Reagents (alphabetic sort); TLC Visualization Reagents (by application)
3',3'',5',5''-Tetrabromo-m-cresolsulfonephthalein (CAS NO.76-60-8) is a pH used as an indicator form pH 3.8 (yellow) and 5.4 (blue). It was used in serum albumin determinations. It is also used in oil field industry for alkalinity test of mud filtrate.
1. | ipr-rat LD :>1600 mg/kg | YAKUD5 Gekkan Yakuji. Pharmaceuticals Monthly. 38 (1996),3083. | ||
2. | scu-rat LD :>1600 mg/kg | YAKUD5 Gekkan Yakuji. Pharmaceuticals Monthly. 38 (1996),3083. |
Reported in EPA TSCA Inventory.
Moderately toxic by intraperitoneal and subcutaneous routes. Mutation data reported. When heated to decomposition it emits toxic vapors of SOx and Br−.
Hazard Codes: F,XiXn
Risk Statements: 11-36-67-36/37/38-20/21/22
R11:Highly flammable.
R36:Irritating to eyes.
R67:Vapours may cause drowsiness and dizziness.
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 7-16-24/25-26-37/39-36
S7:Keep container tightly closed.
S16:Keep away from sources of ignition.
S24/25:Avoid contact with skin and eyes.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
S36:Wear suitable protective clothing.
RIDADR: UN 1219 3/PG 2
WGK Germany: 3
RTECS: SJ7456000
HS Code: 29349990
DYE CONTENT: 95.0% min
LOSS ON DRYING: 5.0% max
CLARITY OF SOLUTION: pass
TRANSITION INTERVAL: pH 3.8 (yellow) and 5.4 (blue)
SPECIFIC EXT. E: >600 (617 nm, in buffer)
3',3'',5',5''-Tetrabromo-m-cresolsulfonephthalein , with CAS number of 76-60-8, can be called Bromocresol green ; Tetrabromo-m-cresolphthalein sulfone ; Bromcresolgreen ; 3H-2,1-Benzoxathiole, phenol deriv ; o-Toluenesulfonic acid, a,a-bis(3,5-dibromo-4-hydroxy-o-tolyl)-a-hydroxy-, g-sultone (7CI) ; m-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-,S,S-dioxide (8CI) ; Phenol,4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-3-methyl-,S,S-dioxide . It is a yellow crystalline powder.