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Pentabromophenol

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Name

Pentabromophenol

EINECS 210-167-3
CAS No. 608-71-9 Density 2.894 g/cm3
PSA 20.23000 LogP 5.20470
Solubility insoluble in water Melting Point 223-226 °C(lit.)
Formula C6HBr5O Boiling Point 352.3 °C at 760 mmHg
Molecular Weight 488.593 Flash Point 166.9 °C
Transport Information UN 2811 6.1/PG 3 Appearance light brown powder
Safety 26-36/37-45-60-61 Risk Codes 23/24/25-36/37/38-50/53
Molecular Structure Molecular Structure of 608-71-9 (Pentabromophenol) Hazard Symbols ToxicT; DangerousN
Synonyms

Phenol,pentabromo- (6CI,7CI,8CI,9CI);2,3,4,5,6-Pentabromophenol;NSC 5717;Perbromophenol;

Article Data 28

Pentabromophenol Synthetic route

108-95-2

phenol

608-71-9

Pentabromophenol

Conditions
ConditionsYield
With aluminum tri-bromide; bromine for 3h; Heating;99%
With bromine; aluminium
With aluminum tri-bromide; bromine
100-66-3

methoxybenzene

608-71-9

Pentabromophenol

Conditions
ConditionsYield
With aluminum tri-bromide; bromine for 3h; Heating;98%
With bromine; aluminium bromide at 20℃; for 123h;90%
With aluminum tri-bromide; bromine
622-85-5

propoxybenzene

608-71-9

Pentabromophenol

Conditions
ConditionsYield
With aluminum tri-bromide; bromine
98-54-4

para-tert-butylphenol

608-71-9

Pentabromophenol

Conditions
ConditionsYield
With bromine; aluminium
609-23-4

2,4,6-Triiodophenol

608-71-9

Pentabromophenol

Conditions
ConditionsYield
With bromine; aluminium
626-41-5

3,5-dibromophenol

608-71-9

Pentabromophenol

Conditions
ConditionsYield
With bromine
14400-94-3

2,3,4,6-tetrabromophenol

608-71-9

Pentabromophenol

Conditions
ConditionsYield
With bromine at 210 - 220℃; im geschlossenen Rohr;
With bromine; iron(III) chloride at 60℃;
Multi-step reaction with 2 steps
1: diluted KOH-solution; hydrochloric acid; bromine water
2: concentrated sulfuric acid / 150 °C
View Scheme
7403-75-0

N-(4-hydroxy-2-nitrophenyl)-acetamide

608-71-9

Pentabromophenol

Conditions
ConditionsYield
With bromine; acetic acid
37721-75-8

tetrabromo-p-cresol

608-71-9

Pentabromophenol

Conditions
ConditionsYield
With bromine

2,3,4,4,6-pentabromo-cyclohexa-2,5-dienone

608-71-9

Pentabromophenol

Conditions
ConditionsYield
With sulfuric acid at 150℃;

Pentabromophenol Consensus Reports

Reported in EPA TSCA Inventory.

Pentabromophenol Specification

The CAS registry number of Pentabromophenol is 608-71-9. Its EINECS registry number is 210-167-3. The IUPAC name is 2,3,4,5,6-pentabromophenol. In addition, the molecular formula is C6HBr5O and the molecular weight is 488.59. It is also called phenol,2,3,4,5,6-pentabromo-. What's more, it is a kind of light brown powder and belongs to the classes of Organics; Organic Building Blocks; Oxygen Compounds; Phenols. It is insoluble in water and incompatible with strong oxidizing agents, strong bases. Besides, it should be stored in sealed container, and placed in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 6.10; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.99; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 1990.15; (6)ACD/BCF (pH 7.4): 44.84; (7)ACD/KOC (pH 5.5): 3880.13; (8)ACD/KOC (pH 7.4): 87.43; (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: 1.718; (14)Molar Refractivity: 66.58 cm3; (15)Molar Volume: 168.7 cm3; (16)Polarizability: 26.39 ×10-24cm3; (17)Surface Tension: 62.5 dyne/cm; (18)Density: 2.894 g/cm3; (19)Flash Point: 166.9 °C; (20)Enthalpy of Vaporization: 62.06 kJ/mol; (21)Boiling Point: 352.3 °C at 760 mmHg; (22)Vapour Pressure: 1.91E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. And it is toxic by inhalation, in contact with skin and if swallowed. Moreover, it is very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. During using it, wear suitable protective clothing and gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show label where possible). What's more, this material and/or its container must be disposed of as hazardous waste. You avoid release to the environment and you can refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1c(O)c(Br)c(Br)c(Br)c1Br
(2)InChI: InChI=1/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
(3)InChIKey: SVHOVVJFOWGYJO-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 250mg/kg (250mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 5, Pg. 288, 1953.
rat LD50 oral 200mg/kg (200mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 527, 1986.

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