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3,4,5,6-Tetrabromo-o-cresol

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Name

3,4,5,6-Tetrabromo-o-cresol

EINECS 209-403-8
CAS No. 576-55-6 Density 2.509 g/cm3
PSA 20.23000 LogP 4.75060
Solubility N/A Melting Point 209-212 °C(lit.)
Formula C7H4Br4O Boiling Point 358 °C at 760 mmHg
Molecular Weight 423.724 Flash Point 170.3 °C
Transport Information N/A Appearance light yellow crystalline powder
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 576-55-6 (3,4,5,6-TETRABROMO-O-CRESOL) Hazard Symbols IrritantXi
Synonyms

o-Cresol,3,4,5,6-tetrabromo- (6CI,7CI,8CI);2,3,4,5-Tetrabromo-6-methylphenol;2-Methyl-3,4,5,6-tetrabromophenol;3,4,5,6-Tetrabromo-2-methylphenol;3,4,5,6-Tetrabromo-o-cresol;Deodorant Richter/K;NSC 4866;Remanol;2,3,4,5-Tetrabrom-6-methylphenol;2,3,4,5-tetrabromo-6-methylphenol;2,3,4,5-Tétrabromo-6-méthylphénol;Phenol, 2,3,4,5-tetrabromo-6-methyl-;

Article Data 16

3,4,5,6-Tetrabromo-o-cresol Consensus Reports

Reported in EPA TSCA Inventory.

3,4,5,6-Tetrabromo-o-cresol Specification

The 3,4,5,6-Tetrabromo-o-cresol, with the CAS registry number 576-55-6 and EINECS registry number 209-403-8, has the systematic name of 2,3,4,5-tetrabromo-6-methylphenol. And the molecular formula of this chemical is C7H4Br4O. It is a kind of light yellow crystalline powder, and belongs to the following product categories: Pharmaceutical Raw Materials; Miscellaneous; Phenols; Organic Building Blocks; Oxygen Compounds.

The physical properties of 3,4,5,6-Tetrabromo-o-cresol are as following: (1)ACD/LogP: 5.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.71; (4)ACD/LogD (pH 7.4): 4.65; (5)ACD/BCF (pH 5.5): 12342.29; (6)ACD/BCF (pH 7.4): 1080; (7)ACD/KOC (pH 5.5): 28342.29; (8)ACD/KOC (pH 7.4): 2480.06; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 63.72 cm3; (15)Molar Volume: 168.8 cm3; (16)Polarizability: 25.26×10-24cm3; (17)Surface Tension: 55.9 dyne/cm; (18)Density: 2.509 g/cm3; (19)Flash Point: 170.3 °C; (20)Enthalpy of Vaporization: 62.73 kJ/mol; (21)Boiling Point: 358 °C at 760 mmHg; (22)Vapour Pressure: 1.27E-05 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and 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(c(O)c(Br)c(Br)c1Br)C
(2)InChI: InChI=1/C7H4Br4O/c1-2-3(8)4(9)5(10)6(11)7(2)12/h12H,1H3
(3)InChIKey: GGIDUULRWQOXLR-UHFFFAOYAP

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 19, 1953.

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