Pentabromophenol supplier | CasNO.608-71-9

Name
Pentabromophenol
EINECS 210-167-3
CAS No. 608-71-9
Article Data28
CAS DataBase
Density 2.894 g/cm³
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
Hazard Symbols T; N
Synonyms Phenol,pentabromo- (6CI,7CI,8CI,9CI);2,3,4,5,6-Pentabromophenol;NSC 5717;Perbromophenol;
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℃;

: 35754-69-9
3,4,5,6-tetrabromo-2-hydroxybenzoic acid

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With bromine; acetic acid at 60℃;

: 88-89-1
2,4,6-Trinitrophenol

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With bromine; iodine at 220 - 250℃; im Rohr;

: 34946-84-4
hexabromo-cyclohexa-2,5-dienone

: 62-53-3
aniline

A: 608-71-9
Pentabromophenol

B: 642-95-5
2,3,4-tribromoaniline

...Expand

: 103-73-1
Phenetole

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With aluminum tri-bromide; bromine

: 118-79-6
2,4,6-tribromophenol

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With bromine at 210 - 220℃; im geschlossenen Rohr;
Multi-step reaction with 2 steps 1: bromine / 170 - 180 °C / im geschlossenen Rohr 2: bromine / 210 - 220 °C / im geschlossenen Rohr View Scheme

: 87-82-1
hexabromobenzene

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
(i) PhMgBr, (ii) O2; Multistep reaction;

: 6161-61-1
2,3,4,5-tetrabromoanisole

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With hydrogen bromide; acetic acid

: 7726-95-6
bromine

: 7553-56-2
iodine

: 88-89-1
2,4,6-Trinitrophenol

A: 608-71-9
Pentabromophenol

B: 87-82-1
hexabromobenzene

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

Conditions

Conditions	Yield
at 220 - 250℃;

...Expand

: 7726-95-6
bromine

: 7727-15-3
aluminium bromide

: 100-66-3
methoxybenzene

: 608-71-9
Pentabromophenol

...Expand

: 7726-95-6
bromine

: 7727-15-3
aluminium bromide

: 103-73-1
Phenetole

: 608-71-9
Pentabromophenol

...Expand

: 106-44-5
p-cresol

: 7726-95-6
bromine

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
unter Zutritt der Luftfeuchtigkeit;

: 7726-95-6
bromine

: 7727-15-3
aluminium bromide

: 108-95-2
phenol

: 608-71-9
Pentabromophenol

...Expand

: 7726-95-6
bromine

: 108-95-2
phenol

aluminium: aluminium

: 608-71-9
Pentabromophenol

...Expand

: 7726-95-6
bromine

: 108-95-2
phenol

iron-powder: iron-powder

: 608-71-9
Pentabromophenol

...Expand

3.5.3'.5'-tetrabromo-4.4'-dioxy-benzophenone: 3.5.3'.5'-tetrabromo-4.4'-dioxy-benzophenone

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
With bromine at 150 - 160℃;

: 622-85-5
propoxybenzene

: 7726-95-6
bromine

: 7727-15-3
aluminium bromide

: 608-71-9
Pentabromophenol

...Expand

: 98-54-4
para-tert-butylphenol

: 7726-95-6
bromine

aluminium: aluminium

: 608-71-9
Pentabromophenol

...Expand

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

: 7726-95-6
bromine

aluminium: aluminium

: 608-71-9
Pentabromophenol

...Expand

: 28818-29-3
3,5,3',5'-tetrabromo-4,4'-dihydroxy-benzophenone

: 7726-95-6
bromine

: 608-71-9
Pentabromophenol

Conditions

Conditions	Yield
at 150 - 160℃;

: 75-44-5
phosgene

: 608-71-9
Pentabromophenol

: 87035-41-4
2,3,4,5,6-pentabromophenyl carbonochloridate

Conditions

Conditions	Yield
With N,N-dimethyl-aniline In dichloromethane at 0 - 20℃;	95%

: 608-71-9
Pentabromophenol

: 74-88-4
methyl iodide

: 1825-26-9
1,2,3,4,5-pentabromo-6-methoxybenzene

Conditions

Conditions	Yield
With potassium carbonate In acetone at 99.84℃;	95%

: 608-71-9
Pentabromophenol

: 626-41-5
3,5-dibromophenol

Conditions

Conditions	Yield
With aluminium trichloride In benzene for 3h; Heating;	88%
With aluminum (III) chloride In benzene for 3h; Reflux; Inert atmosphere;	82%
With aluminum (III) chloride In benzene for 3h; Inert atmosphere; Reflux;	82%

: 608-71-9
Pentabromophenol

: 77-78-1
dimethyl sulfate

: 1825-26-9
1,2,3,4,5-pentabromo-6-methoxybenzene

Conditions

Conditions	Yield
	84%
With sodium hydroxide

: 6271-23-4
11-bromoundecanoic acid ethyl ester

: 608-71-9
Pentabromophenol

: 11-pentabromophenyloxy-undecanoic acid ethyl ester

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide at 100℃; for 10h;	83.3%
With potassium carbonate; potassium iodide In N,N-dimethyl-formamide

: 608-71-9
Pentabromophenol

: (S)-2-(4-bromobutyl)-1-tosylindoline

: (S)-2-(4-(perbromophenoxy)butyl)-1-tosylindoline

Conditions

Conditions	Yield
With potassium carbonate In acetone at 70℃; for 36h; Inert atmosphere; Sealed tube;	81.5%

: 112-29-8
1-bromo dodecane

: 608-71-9
Pentabromophenol

: 623572-12-3
pentabromophenyl-decyl ether

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide for 86h;	75%

: 608-71-9
Pentabromophenol

: 143-15-7
1-dodecylbromide

: 1,2,3,4,5-pentabromo-6-dodecyloxybenzene

Conditions

Conditions	Yield
With potassium carbonate In butanone for 24h; Heating;	60%

: 608-71-9
Pentabromophenol

: 623572-09-8
perdeuterodecyl 4-toluenesulphonylate

: 623572-10-1
pentabromophenyl-perdeuterodecyl ether

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide for 86h;	58%

: 4549-33-1
1,9-Dibromononane

: 608-71-9
Pentabromophenol

: 1,9-bis(pentabromophenyloxy)nonane

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide	56%

: 109-65-9
1-bromo-butane

: 608-71-9
Pentabromophenol

: 257621-06-0
butyl ether of pentabromophenol

Conditions

Conditions	Yield
With sodium carbonate In acetone for 5h; Heating;	46%
With potassium carbonate; acetone; sodium iodide

: 608-71-9
Pentabromophenol

: C16H18O2

A: perbromophenyl (E)-2-((1R,2R)-2-methyl-3',4'-dihydro-2'H-spiro[cyclobutane-1,1'-naphthalen]-3-ylidene)acetate

B: C22H17Br5O2

Conditions

Conditions	Yield
With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; for 16h; Inert atmosphere;	A 46% B n/a

...Expand

: 16696-65-4
1,11-dibromoundecane

: 608-71-9
Pentabromophenol

: 1,8-bis(pentabromophenyloxy)undecane

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide	42%

: 4549-32-0
1,8-dibromooctane

: 608-71-9
Pentabromophenol

: 1,8-bis(pentabromophenyloxy)octane

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide	40%

: 608-71-9
Pentabromophenol

: 4101-68-2
1,10-dibromodecane

: 1,10-bis(pentabromophenyloxy)decane

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide	38%

: 608-71-9
Pentabromophenol

: 586343-48-8
1,4-di-(4''-hexyloxybenzoyloxy)-2-(11'-bromoundecyl)benzene

: 1,4-di-(4''-hexyloxybenzoyloxy)-2-(11'-(pentabromophenoxy)undecyl)benzene

Conditions

Conditions	Yield
With 4 A molecular sieve; sodium hydride; potassium iodide In N,N-dimethyl-formamide at 80℃; for 15h;	33%

: 7766-50-9
1-undecen-11-ylbromide

: 608-71-9
Pentabromophenol

: 10-undecenylpentabromophenyl ether

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide	27%

: 608-71-9
Pentabromophenol

A: 1400881-35-7
C6HBr3N2O5

B: 6161-57-5
2,3,4,5-tetrabromo-6-nitrophenol

C: 6161-55-3
2,3,5,6-tetrabromo-4-nitrophenol

D: 3,4,5-tribromo-2,6-dinitro-phenol

Conditions

Conditions	Yield
With sodium nitrite In acetic acid at 20℃; for 6h;	A n/a B n/a C 22% D n/a

...Expand

: 608-71-9
Pentabromophenol

: 1483-73-4
diphenyliodonium bromide

: 2,3,4,5,6-pentrabromodiphenyl ether

Conditions

Conditions	Yield
With sodium hydroxide In water Substitution;	17%

: 608-71-9
Pentabromophenol

: 2,2',4,4'-tetrabromodiphenyliodonium chloride

: 189084-67-1
2,2',3,4,4',5,6-heptabromodiphenylether

Conditions

Conditions	Yield
With sodium hydroxide In water Substitution;	11%

: 608-71-9
Pentabromophenol

: 53601-22-2
4,4'-dibromodiphenyliodonium chloride

: 2,3,4,4',5,6-hexabromodiphenyl ether

Conditions

Conditions	Yield
With sodium hydroxide In water Substitution;	10%

: 863314-94-7
3,3'-dibromo-4,4'-difluordiphenyliodonium chloride

: 608-71-9
Pentabromophenol

: 4'-fluoro-2,3,3',4,5,6-hexabromodiphenyl ether

Conditions

Conditions	Yield
With sodium hydroxide In water for 1.5h; Heating / reflux;	8.7%

: 608-71-9
Pentabromophenol

: 3,3',4,4'-tetrabromodiphenyliodonium chloride

: 189084-68-2
2,3,3',4,4',5,6-heptabromodiphenylether

Conditions

Conditions	Yield
With sodium hydroxide In water Substitution;	5%

: 608-71-9
Pentabromophenol

: 488-48-2
tetrabromobenzoquinone

Conditions

Conditions	Yield
With nitric acid

: 608-71-9
Pentabromophenol

: 14401-61-7
2,4,5-tribromophenol

Conditions

Conditions	Yield
With acetic acid; zinc

: 608-71-9
Pentabromophenol

: 34946-84-4
hexabromo-cyclohexa-2,5-dienone

Conditions

Conditions	Yield
With bromine

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.

Product Name

Pentabromophenol

Synthetic route

Pentabromophenol Consensus Reports

Pentabromophenol Specification

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