CAS No.488-47-1,TETRABROMOCATECHOL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	488-47-1
Name:	TETRABROMOCATECHOL
Article Data:	29

Formula:	C₆H₂Br₄O₂
Molecular Weight:	425.697
Synonyms:	Pyrocatechol,tetrabromo- (6CI,7CI,8CI);3,4,5,6-Tetrabromo-1,2-benzenediol;3,4,5,6-Tetrabromobenzenediol;3,4,5,6-Tetrabromocatechol;3,4,5,6-Tetrabromopyrocatechol;NSC 36929;NSC 66414;Tetrabromo-1,2-dihydroxybenzene;Tetrabromocatechol;Tetrabromopyrocatechol;
EINECS:	207-678-9
Density:	2.818 g/cm³
Melting Point:	189-193 °C(lit.)
Boiling Point:	339.3 °C at 760 mmHg
Flash Point:	159 °C
Solubility:	It is partly miscible with water.
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	40.46000
LogP:	4.14780

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Specification

This chemical is called 1,2-Benzenediol,3,4,5,6-tetrabromo-, and its systematic name is 3,4,5,6-tetrabromobenzene-1,2-diol. With the molecular formula of C₆H₂Br₄O₂, its molecular weight is 425.69. The CAS registry number of this chemical is 488-47-1. Additionally, it's testing required upon production or importation.

Other characteristics of the can be summarised as followings: (1)ACD/LogP: 5.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.61; (4)ACD/LogD (pH 7.4): 4.01; (5)ACD/BCF (pH 5.5): 9108.19; (6)ACD/BCF (pH 7.4): 229.65; (7)ACD/KOC (pH 5.5): 19477.9; (8)ACD/KOC (pH 7.4): 491.11; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.737; (14)Molar Refractivity: 60.77 cm³; (15)Molar Volume: 151 cm³; (16)Polarizability: 24.09×10^-24cm³; (17)Surface Tension: 71.5 dyne/cm; (18)Density: 2.818 g/cm³; (19)Flash Point: 159 °C; (20)Enthalpy of Vaporization: 60.58 kJ/mol; (21)Boiling Point: 339.3 °C at 760 mmHg; (22)Vapour Pressure: 4.73E-05 mmHg at 25°C.

Uses of this chemical: The 1,2-Benzenediol,3,4,5,6-tetrabromo- could react with 1,1,1-triethoxy-ethane to obtain the 4,5,6,7-tetrabromo-2-ethoxy-2-methyl-benzo[1,3]dioxole. This reaction needs the reagent of sat. solution of HCl/EtOH, and the solvent of toluene. The yield is 70 %. The other condition is heating.

The 1,2-Benzenediol,3,4,5,6-tetrabromo- could react with 1,1,1-triethoxy-ethane to obtain the 4,5,6,7-tetrabromo-2-ethoxy-2-methyl-benzo[1,3]dioxole

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting 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(O)c(Br)c(Br)c1Br
2.InChI: InChI=1/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
3.InChIKey: OAUWOBSDSJNJQP-UHFFFAOYAL

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	42mg/kg (42mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07867,