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Bromophenol blue sodium salt

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Name

Bromophenol blue sodium salt

EINECS 263-653-2
CAS No. 34725-61-6 Density 0.985 g/mL at 25 °C
PSA 95.04000 LogP 7.67760
Solubility Soluble in water. Melting Point 300 °C
Formula C19H9Br4NaO5S Boiling Point 688 °C at 760 mmHg
Molecular Weight 691.94 Flash Point 369.9 °C
Transport Information N/A Appearance Pink or purple powder
Safety 24/25-22-36-26 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 34725-61-6 (BROMOPHENOL BLUE SODIUM SALT) Hazard Symbols HarmfulXn
Synonyms

Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-, monosodiumsalt (9CI);Phenol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[2,6-dibromo-,S,S-dioxide, monosodium salt;Bromophenolblue sodium salt;Bromphenol blue sodium;

 

Bromophenol blue sodium salt Specification

The IUPAC name of Bromophenol blue sodium salt is sodium 3,5-dibromo-4-[3-(2,6-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenolate. With the CAS registry number 34725-61-6, it is also named as Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2,6-dibromo-, monosodium salt. The product's categories are biochemistry; reagents for electrophoresis; analytical chemistry; indicator (pH); pH indicators. It is pink or purple powder which is soluble in water and slightly soluble in alcohol. In addition, Bromophenol blue sodium salt should be stored in a tightly closed container which muat placed in a cool and dry aera.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 7.52; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.51; (4)ACD/LogD (pH 7.4): 6.96; (5)#H bond acceptors: 5; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 4; (8)Flash Point: 369.9 °C; (9)Enthalpy of Vaporization: 104.48 kJ/mol; (10)Boiling Point: 688 °C at 760 mmHg; (11)Vapour Pressure: 1.46E-19 mmHg at 25°C; (12)Rotatable Bond Count: 2; (13)Tautomer Count: 2; (14)Exact Mass: 691.676096; (15)MonoIsotopic Mass: 687.680189; (16)Topological Polar Surface Area: 95; (17)Heavy Atom Count: 30; (18)Complexity: 700.

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 also irritating to eyes, respiratory system and skin, so people should not breathe dust and avoid contact with skin and eyes. 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.

People can use the following data to convert to the molecule structure. 
1. SMILES: [Na+].Brc1cc(O)cc(Br)c1C3(OS(=O)(=O)c2ccccc23)c4c(Br)cc([O-])cc4Br;
2. InChI: InChI=1/C19H10Br4O5S.Na/c20-12-5-9(24)6-13(21)17(12)19(18-14(22)7-10(25)8-15(18)23)11-3-1-2-4-16(11)29(26,27)28-19;/h1-8,24-25H;/q;+1/p-1.

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