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| CAS No.: | 576-55-6 |
|---|---|
| Name: | 3,4,5,6-TETRABROMO-O-CRESOL |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C7H4Br4O |
| Molecular Weight: | 423.724 |
| 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-; |
| EINECS: | 209-403-8 |
| Density: | 2.509 g/cm3 |
| Melting Point: | 209-212 °C(lit.) |
| Boiling Point: | 358 °C at 760 mmHg |
| Flash Point: | 170.3 °C |
| Appearance: | light yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 20.23000 |
| LogP: | 4.75060 |
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- Total:28 Page 1 of 1 1
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Reported in EPA TSCA Inventory.
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. |