Basic information
- Name:
Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-
- Superlist Name:
- Bromophenol blue
- CAS No.:
115-39-9
- Molecular Structure:
- Formula:
- C19H10Br4O5S
- Molecular Weight:
- 669.97
- Deleted CAS:
- 134863-99-3|58296-21-2|61226-61-7|632-72-4|711007-29-3|784127-37-3|932977-58-7|952016-90-9
- Synonyms:
- Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, S,S-dioxide(8CI);3',3'',5',5''-Tetrabromophenolsulfophthalein;Albutest;Bromphenol blue;NSC7818;Tetrabromophenolsulfophthalein;
- EINECS:
- 204-086-2
- Density:
- 2.199 g/cm3
- Melting Point:
- 273 °C
- Boiling Point:
- 605.6 °C at 760mmHg
- Flash Point:
- 320.1 °C
- Appearance:
- pink or red powder
- Hazard Symbols:
T,
Xn- Risk Codes:
- 61-20/21-36-36/37/38-20/21/22
- Safety Description:
- 53-45-24/25-22-36-26 Details
- Transport Information:
- UN 2265 3/PG 3
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Specification
The IUPAC name of Bromophenol Blue is 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol. With the CAS registry number 115-39-9, it is also named as 3',3'',5',5''-Tetrabromophenolsulfonephthalein. The product's categories are organics; analytical chemistry; indicator (pH); pH indicators; indicator solutions analytical reagents; indicators; microscopy reagents; stains and dyes; titration. It is pink or red powder which is stable and incompatible with strong oxidizing agents.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 6.88; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.75; (4)ACD/LogD (pH 7.4): 4.6; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Index of Refraction: 1.743; (9)Molar Refractivity: 123.26 cm3; (10)Molar Volume: 304.5 cm3; (11)Polarizability: 48.86×10-24 cm3; (12)Surface Tension: 74.1 dyne/cm; (13)Enthalpy of Vaporization: 93.35 kJ/mol; (14)Vapour Pressure: 2.92E-15 mmHg at 25°C; (15)Rotatable Bond Count 2; (16)Tautomer Count 3; (17)Exact Mass 669.694151; (18)MonoIsotopic Mass 665.698245; (19)Topological Polar Surface Area 92.2; (20)Heavy Atom Count 29; (21)Complexity 662.
Preparation of Bromophenol Blue: The phenol red dissolved in glacial acetic acid, adding the solution of bromine dissolved in glacial acetic acid under stirring. After stirring a few minutes, dumped into the 60 °C hot water, cooled to room temperature and put overnight. Filtration, the cake was washed with glacial acetic acid and benzene, then we can get the product by drying.
Uses of Bromophenol Blue: It is used as an acid-base indicator its useful range lies between pH 3.0 and 4.6. It changes from yellow at pH 3.0 to purple at pH 4.6 and this reaction is reversible. And it is also used as a color marker to monitor the process of agarose gel electrophoresis and polyacrylamide gel electrophoresis. In addition, it is also used as a dye.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it is irritating to eyes, respiratory system and skin, so people should not breathe dust and avoid contact with skin and eyes. Furthermore, it may cause harm to the unborn child. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES: Brc1cc(cc(Br)c1O)C3(OS(=O)(=O)c2ccccc23)c4cc(Br)c(O)c(Br)c4;
2. InChI: InChI=1/C19H10Br4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H.