CAS No.108-36-1,1,3-Dibromobenzene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	108-36-1
Name:	1,3-Dibromobenzene
Article Data:	68

Formula:	C₆H₄Br₂
Molecular Weight:	235.906
Synonyms:	Benzene,m-dibromo- (8CI);m-Dibromobenzene;Benzene, 1,3-dibromo-;
EINECS:	203-574-2
Density:	1.937 g/cm³
Melting Point:	-7 °C
Boiling Point:	217.537 °C at 760 mmHg
Flash Point:	93.889 °C
Solubility:	insoluble in water
Appearance:	clear colourless to light yellow liquid
Hazard Symbols:	Xi,C
Risk Codes:	36/37/38
Safety:	26-36-24/25
Transport Information:	UN 2711
PSA:	0.00000
LogP:	3.21160

Synthetic route

: 2,6-dibromobenzenediazonium o-benzenedisulfonimide

: 108-36-1
1,3-dibromobenzene

Conditions

Conditions	Yield
With dihydrogen peroxide In tetrahydrofuran for 0.333333h; Heating;	92%
Multi-step reaction with 2 steps 1: 95 percent / aq. NaOH / 0.5 h / 0 - 5 °C 2: 11 percent / aq. HI; HBF4 / acetonitrile / 24 h / 60 °C View Scheme
Multi-step reaction with 2 steps 1: 95 percent / aq. NaOH / 0.5 h / 0 - 5 °C 2: 12 percent / aq. HCl; Cu / acetonitrile / 0.25 h / 20 - 25 °C View Scheme

: 585-76-2
m-bromobenzoic acid

: 108-36-1
1,3-dibromobenzene

Conditions

Conditions	Yield
With bromine; dibromoisocyanuric acid In dichloromethane at 20℃; for 24h; UV-irradiation;	92%

: 109-72-8, 29786-93-4
n-butyllithium

: 17197-37-4
(3,5-dibromophenyl)trimethyltin

A: (3,5-dibromophenyl)dimethylbutyltin

B: 108-36-1
1,3-dibromobenzene

C: 1527-99-7
n-butyltrimethyltin

D: 17113-76-7
(3-bromophenyl)trimethylstannane

Conditions

Conditions	Yield
In diethyl ether; hexane byproducts: C4H9Br; n-BuLi in hexane adding to an ether soln. of the stannane at -78°C, stirring for 30 min, hydrolyzing with 2 N HCl, org. layer sepg., drying over MgSO4; identified by gas chromy. and chromato-mass spectrometry;	A 1% B 82% C n/a D 13%

...Expand

: 608-30-0
2,6-dibromoaniline

: 108-36-1
1,3-dibromobenzene

Conditions

Conditions	Yield
Stage #1: 2,6-dibromoaniline With sulfuric acid; sodium nitrite In water at 0 - 5℃; for 3h; Stage #2: With hypophosphorous acid In water at 70 - 80℃; for 3h; Reagent/catalyst; Temperature;	81%
Diazotization.Behandlung der Diazoniumsalz-Loesungen mit H3PO2 bei 5grad;
With tetrahydrofuran; n-Amyl nitrite

: 3-bromobenzenediazonium o-benzenedisulfonimide

: 108-36-1
1,3-dibromobenzene

Conditions

Conditions	Yield
With tetrabutylammomium bromide; copper In acetonitrile at 20℃; for 0.75h; Substitution;	80%
With tetrabutylammomium bromide In acetonitrile at 60℃; for 0.75h; Substitution;	78%

: 401631-86-5
C10H13Br2N3

A: 108-36-1
1,3-dibromobenzene

B: 19821-80-8
1,3-dibromo-2-iodo-benzene

Conditions

Conditions	Yield
With tetrafluoroboric acid; hydrogen iodide In acetonitrile at 60℃; for 24h;	A 11% B 79%

: 401631-86-5
C10H13Br2N3

A: 108-36-1
1,3-dibromobenzene

B: 19230-27-4
1,3-dibromo-2-chlorobenzene

Conditions

Conditions	Yield
With hydrogenchloride; copper In acetonitrile at 20 - 25℃; for 0.25h;	A 12% B 79%

: 66107-31-1
3-bromophenyl trifluoromethanesulfonate

: 108-36-1
1,3-dibromobenzene

Conditions

Conditions	Yield
With tris-(dibenzylideneacetone)dipalladium(0); t-BuBrettPhos; triisobutylaluminum; butanone; potassium bromide In toluene at 100℃; for 24h; Inert atmosphere;	78%

: 89598-96-9
(3-bromophenyl)boronic acid

: 108-36-1
1,3-dibromobenzene

Conditions

Conditions	Yield
With N-Bromosuccinimide In acetonitrile at 81℃; for 8h;	65%

: 7-(Dibrommethylen)bicyclo<2.2.1>hepta-2,5-dien

A: 108-36-1
1,3-dibromobenzene

B: 41605-39-4
6,6-Dibromfulven

C: 74-86-2
acetylene

Conditions

Conditions	Yield
at 450℃; under 0.0001 Torr; for 4h; Title compound not separated from byproducts;	A n/a B 60% C n/a

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

1,3-Dibromobenzene is an organic compound with the formula C₆H₄Br₂, and its systematic name is the same with the product name. With the CAS registry number 108-36-1, it is also named as m-Dibromobenzene. It belongs to the product categories of Benzene derivates; Bromine Compounds; Aryl; C6; Halogenated Hydrocarbons. Its EINECS number is 203-574-2. In addition, the molecular weight is 235.90. This chemical should be sealed and stored in a cool and ventilated place. Moreover, it should be protected from oxides, heat and fire. It is used as solvent and organic synthesis intermediate.

Physical properties of 1,3-Dibromobenzene are: (1)ACD/LogP: 3.715; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.72; (4)ACD/LogD (pH 7.4): 3.72; (5)ACD/BCF (pH 5.5): 392.16; (6)ACD/BCF (pH 7.4): 392.16; (7)ACD/KOC (pH 5.5): 2500.35; (8)ACD/KOC (pH 7.4): 2500.35; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.599; (13)Molar Refractivity: 41.633 cm³; (14)Molar Volume: 121.803 cm³; (15)Polarizability: 16.505×10^-24cm³; (16)Surface Tension: 41.03 dyne/cm; (17)Density: 1.937 g/cm³; (18)Flash Point: 93.889 °C; (19)Enthalpy of Vaporization: 43.542 kJ/mol; (20)Boiling Point: 217.537 °C at 760 mmHg; (21)Vapour Pressure: 0.19 mmHg at 25°C.

Preparation: this chemical can be prepared by (3-bromo-phenyl)-dihydroxy-borane at the temperature of 81 °C. This reaction will need reagent NBS and solvent acetonitrile with the reaction time of 8 hours. The yield is about 65%.

1,3-Dibromobenzene can be prepared by (3-bromo-phenyl)-dihydroxy-borane at the temperature of 81 °C

Uses of 1,3-Dibromobenzene: it can be used to produce 5-(3-bromo-phenyl)-2,4-di-tert-butoxy-pyrimidine by heating. It will need reagents 1M aq. NaHCO₃, Pd(0)(PPh₃)₄ and solvent 1,2-dimethoxy-ethane with the reaction time of 1 hour. The yield is about 89%.

1,3-Dibromobenzene can be used to produce 5-(3-bromo-phenyl)-2,4-di-tert-butoxy-pyrimidine by heating

When you are using this chemical, please be cautious about it as the following:
This chemcial is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you must avoid contact with skin and eyes and you need to wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cccc(Br)c1
(2)Std. InChI: InChI=1S/C6H4Br2/c7-5-2-1-3-6(8)4-5/h1-4H
(3)Std. InChIKey: JSRLURSZEMLAFO-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	900mg/kg (900mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.
mouse	LD50	oral	2250mg/kg (2250mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979.

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