CAS No.694-80-4,2-Bromochlorobenzene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	694-80-4
Name:	2-Bromochlorobenzene
Article Data:	71

Formula:	C₆H₄BrCl
Molecular Weight:	191.455
Synonyms:	1-Bromo-2-chlorobenzene;1-Chloro-2-bromobenzene;2-Bromo-1-chlorobenzene;2-Bromochlorobenzene;2-Bromophenyl chloride;2-Chlorobromobenzene;2-Chlorophenyl bromide;o-Bromochlorobenzene;o-Bromophenyl chloride;o-Chlorobromobenzene;
EINECS:	211-775-1
Density:	1.628 g/cm³
Melting Point:	-13--11°C
Boiling Point:	203.4 °C at 760 mmHg
Flash Point:	79.4 °C
Solubility:	0.045 G/L (25 ºC)
Appearance:	clear colorless to yellow-orange liquid
Hazard Symbols:	Xn; Xi; T
Risk Codes:	36/37/38-39/23/24/25-20/22
Safety:	26-45-36/37/39
Transport Information:	UN 1230
PSA:	0.00000
LogP:	3.10250

Synthetic route

: 95-51-2
2-Chloroaniline

: 694-80-4
2-bromo-1-chlorobenzene

Conditions

Conditions	Yield
Stage #1: o-chloroaniline With potassium hydrogensulfate; sodium bromide In water at 9 - 40℃; for 3h; Stage #2: With sodium bromide; tin(ll) chloride at 92 - 95℃; Temperature;	94%
With trimethylsilyl bromide; N-benzyl-N,N,N-triethylammonium chloride; sodium nitrite In tetrachloromethane 1.) 0 deg C, 1.5 h, 2.) r.t., 22 h;	83%
With hydrogen bromide Diazotization.Behandlung mit CuBr;
With hydrogen bromide; acetic acid at 5 - 10℃; Einleiten von N2O3 und anschliessendes Erhitzen;
Diazotization.Behandlung der Diazoniumsalz-Loesung mit CuBr und HBr in der Waerme;

: (2-bromophenyl)(mesityl)iodonium trifluoromethanesulfonate

: 694-80-4
2-bromo-1-chlorobenzene

Conditions

Conditions	Yield
With copper(l) chloride In acetonitrile at 80℃; for 2h;	80%

: 3900-89-8
2-Chlorobenzeneboronic acid

: 694-80-4
2-bromo-1-chlorobenzene

Conditions

Conditions	Yield
With tetrabutylammomium bromide; copper(ll) bromide In water at 100℃; Sealed tube;	82%

: 41052-75-9
o-chlorophenylhydrazine hydrochloride

: 694-80-4
2-bromo-1-chlorobenzene

Conditions

Conditions	Yield
With boron tribromide; dimethyl sulfoxide at 80℃; for 1h;	81%

: 108-90-7
chlorobenzene

A: 106-39-8
bromochlorobenzene

B: 694-80-4
2-bromo-1-chlorobenzene

Conditions

Conditions	Yield
With N-Bromosuccinimide; iron(III) chloride In acetonitrile for 2h;	A 57% B 38%
With potassium bromate In sulfuric acid; acetic acid for 1h; Heating; Yields of byproduct given;	A 52% B n/a
With potassium bromate In sulfuric acid; acetic acid for 1h; Heating; Yield given;	A 52% B n/a

: 2-Chlorobenzenediazonium o-benzenedisulfonimide

: 694-80-4
2-bromo-1-chlorobenzene

Conditions

Conditions	Yield
With tetrabutylammomium bromide; copper In acetonitrile at 20℃; for 0.75h; Substitution;	61%
With tetrabutylammomium bromide In acetonitrile at 60℃; for 0.75h; Substitution;	52%

: o-Bromobenzenediazonium o-benzenedisulfonimide

: 694-80-4
2-bromo-1-chlorobenzene

Conditions

Conditions	Yield
With N-benzyl-N,N,N-triethylammonium chloride; copper In acetonitrile at 20℃; for 0.75h; Substitution;	63%

: 615-36-1
2-bromoaniline

: 694-80-4
2-bromo-1-chlorobenzene

Conditions

Conditions	Yield
With chloro-trimethyl-silane; N-benzyl-N,N,N-triethylammonium chloride; sodium nitrite In tetrachloromethane 1.) 0 deg C, 1.5 h, 2.) r.t., 14 h;	91%

: 106-39-8
bromochlorobenzene

A: 108-37-2
1-bromo-3-chlorobenzene

B: 694-80-4
2-bromo-1-chlorobenzene

Conditions

Conditions	Yield
With aluminum (III) chloride; lithium chloride at 170℃; for 1h; Reagent/catalyst;

: 13524-04-4
2'-chloro-sec-phenethyl alcohol

: 694-80-4
2-bromo-1-chlorobenzene

Conditions

Conditions	Yield
With 1,10-Phenanthroline; oxygen; potassium carbonate In dimethyl sulfoxide at 140℃; under 3750.38 Torr; for 36h; Autoclave; Molecular sieve;	53 %Chromat.

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Specification

The Benzene,1-bromo-2-chloro- with CAS registry number of 694-80-4 is also called 2-Chlorobromobenzene. Its EINECS registry number is 211-775-1. The IUPAC name is 1-bromo-2-chlorobenzene. In addition, the molecular formula is C₆H₄BrCl and the molecular weight is 191.45. It is a kind of clear colorless to yellow-orange liquid and belongs to the classes of Bromine Compounds; Chlorine Compounds; Chloro; Aryl; C6; Halogenated Hydrocarbons; A-BAlphabetic; Alpha Sort; B; BI - BZChemical Class; BromoChemical Class; Halogenated; Volatiles/ Semivolatiles.

Physical properties about this chemical are: (1)ACD/LogP: 3.50; (2)ACD/LogD (pH 5.5): 3.5; (3)ACD/LogD (pH 7.4): 3.5; (4)ACD/BCF (pH 5.5): 266.84; (5)ACD/BCF (pH 7.4): 266.84; (6)ACD/KOC (pH 5.5): 1898.09; (7)ACD/KOC (pH 7.4): 1898.09; (8)Index of Refraction: 1.574; (9)Molar Refractivity: 38.83 cm³; (10)Molar Volume: 117.5 cm³; (11)Polarizability: 15.39 ×10^-24cm³; (12)Surface Tension: 38.9 dyne/cm; (13)Density: 1.628 g/cm³; (14)Flash Point: 79.4 °C; (15)Enthalpy of Vaporization: 42.17 kJ/mol; (16)Boiling Point: 203.4 °C at 760 mmHg; (17)Vapour Pressure: 0.397 mmHg at 25°C.

Preparation of Benzene,1-bromo-2-chloro-: it can be prepared by o-chloroaniline. Diazotize the o-chloroaniline at first, then mix with hydrobromic acid at temperature of 0 °C. Then add sodium nitrite solution quickly with stirring. You should control the reaction temperature below 10 °C. And then add copper chloride into the mixture. Heat it to boiling, then add the o-chloroaniline diazo liquid. You should control the adding speed of the diazo liquid. After the reaction, seperate the organic phase from distillate, and wash it by concentrated sulfuric acid, water and sodium hydroxide solution. At last, you should collect 199-201 °C fractions through distillation.

Uses of Benzene,1-bromo-2-chloro-: it can be used as intermediate in organic synthesis and solvent. And it can react with pyrrolidin-2-one to produce 1-(2-chloro-phenyl)-pyrrolidin-2-one. This reaction will need reagent potassium acetate, catalyst copper catalyst RCH 60/35 and solvent 1,3,5-trimethyl-benzene. The reaction time is 7 hours by heating. The yield is about 37%.

Benzene,1-bromo-2-chloro- can react with pyrrolidin-2-one to produce 1-(2-chloro-phenyl)-pyrrolidin-2-one

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation and if swallowed. This chemical is toxic by inhalation, in contact with skin and if swallowed. And it irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccccc1Br
(2)InChI: InChI=1/C6H4BrCl/c7-5-3-1-2-4-6(5)8/h1-4H
(3)InChIKey: QBELEDRHMPMKHP-UHFFFAOYAF