CAS No.40070-59-5,Bromoxylenol Blue Suppliers

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Basic Information

Molecular Structure:
CAS No.:	40070-59-5
Name:	Bromoxylenol Blue
Article Data:	2

Formula:	C₂₃H₂₀Br₂O₅S
Molecular Weight:	568.283
Synonyms:	Phenol,4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[3-bromo-2,5-dimethyl-, S,S-dioxide;3,3'-Dibromo-p-xylenolsulfophthalein;4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[3-bromo-2,5-dimethylphenol]S,S-dioxide;Bromoxylenol blue;Bromxylenol blue;
EINECS:	254-780-4
Density:	1.684 g/cm³
Melting Point:	218 °C (dec.)(lit.)
Boiling Point:	605.7 °C at 760 mmHg
Flash Point:	320.1 °C
Solubility:	(0.1% in ethanol) clear
Appearance:	purple crystalline powder
Hazard Symbols:	Xn
Risk Codes:	20/21-36/37/38-20/21/22
Safety:	22-24/25-36-26
PSA:	92.21000
LogP:	6.94800

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Specification

This chemical is called Bromoxylenol Blue, and its IUPAC name is 2-bromo-4-[3-(3-bromo-4-hydroxy-2,5-dimethylphenyl)-1,1-dioxo-2, 1λ⁶-benzoxathiol-3-yl]-3,6-dimethylphenol. With the molecular formula of C₂₃H₂₀Br₂O₅S, its molecular weight is 568.27. The CAS registry number of this chemical is 40070-59-5. In addition, this chemical is purple crystalline powder.

Other characteristics of the Bromoxylenol Blue can be summarised as followings: (1)ACD/LogP: 6.84; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 5; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 70.21 Å²; (7)Index of Refraction: 1.672; (8)Molar Refractivity: 126.31 cm³; (9)Molar Volume: 337.2 cm³; (10)Polarizability: 50.07×10^-24cm³; (11)Surface Tension: 61.2 dyne/cm; (12)Density: 1.684 g/cm³; (13)Flash Point: 320.1 °C; (14)Enthalpy of Vaporization: 93.35 kJ/mol; (15)Boiling Point: 605.7 °C at 760 mmHg; (16)Vapour Pressure: 2.9E-15 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful and irritating to eyes, respiratory system and skin. Do not breathe dust and avoid contacting with skin and eyes. You should wear suitable protective clothing when you use it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: Brc1c(O)c(cc(c1C)C3(OS(=O)(=O)c2ccccc23)c4cc(c(O)c(Br)c4C)C)C
2.InChI: InChI=1/C23H20Br2O5S/c1-11-9-16(13(3)19(24)21(11)26)23(17-10-12(2)22(27)20(25)14(17)4)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,26-27H,1-4H3
3.InChIKey: MRDOFVRMTNWMDA-UHFFFAOYAD