Name: Pentabromophenol
SKU: 608-71-9

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Basic Information

Molecular Structure:
CAS No.:	608-71-9
Name:	Pentabromophenol
Article Data:	28

Formula:	C₆HBr₅O
Molecular Weight:	488.593
Synonyms:	Phenol,pentabromo- (6CI,7CI,8CI,9CI);2,3,4,5,6-Pentabromophenol;NSC 5717;Perbromophenol;
EINECS:	210-167-3
Density:	2.894 g/cm³
Melting Point:	223-226 °C(lit.)
Boiling Point:	352.3 °C at 760 mmHg
Flash Point:	166.9 °C
Solubility:	insoluble in water
Appearance:	light brown powder
Hazard Symbols:	T; N
Risk Codes:	23/24/25-36/37/38-50/53
Safety:	26-36/37-45-60-61
Transport Information:	UN 2811 6.1/PG 3
PSA:	20.23000
LogP:	5.20470

Synthetic route

: 108-95-2
phenol

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With aluminum tri-bromide; bromine

: 98-54-4
para-tert-butylphenol

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With bromine; aluminium

: 609-23-4
2,4,6-Triiodophenol

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With bromine; aluminium

: 626-41-5
3,5-dibromophenol

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With bromine

: 14400-94-3
2,3,4,6-tetrabromophenol

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
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

Conditions	Yield
With bromine; acetic acid

: 37721-75-8
tetrabromo-p-cresol

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With bromine

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

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With sulfuric acid at 150℃;

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Consensus Reports

Reported in EPA TSCA Inventory.

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.