CAS No.586-78-7,1-Bromo-4-nitrobenzene Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	586-78-7
Name:	1-Bromo-4-nitrobenzene
Article Data:	210

Formula:	C₆H₄BrNO₂
Molecular Weight:	202.007
Synonyms:	Benzene,1-bromo-4-nitro-;4-Bromo-1-nitrobenzene;4-Bromonitrobenzene;4-Nitro-1-bromobenzene;4-Nitrobromobenzene;4-Nitrophenyl bromide;NSC 3526;p-Bromonitrobenzene;p-Nitrobromobenzene;p-Nitrophenyl bromide;
EINECS:	209-583-8
Density:	1.719 g/cm³
Melting Point:	124-126 °C(lit.)
Boiling Point:	252.635 °C at 760 mmHg
Flash Point:	106.59 °C
Solubility:	Soluble in ethanol, ethyl ether and benzene
Appearance:	light yellow powder
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	22-26-36/37/39
Transport Information:	UN 3459 6.1/PG 3
PSA:	45.82000
LogP:	2.88050

Synthetic route

: 456-27-9
4-nitrobenzenediazonium tetrafluoroborate

: 586-78-7
para-nitrophenyl bromide

Conditions

Conditions	Yield
With dibenzo-18-crown-6; potassium bromide; copper(ll) bromide; 1,10-Phenanthroline; copper(I) bromide In acetonitrile at 20℃; for 0.333333h; Sandmeyer bromination;	99%
With N-Bromosuccinimide; tetrabutylammonium perchlorate In methanol; N,N-dimethyl-formamide at 20℃; for 1h; Sandmeyer Reaction; Electrochemical reaction;	84%
With 1,3-bis-n-butylimidazolium bromide at 80℃; for 0.5h;	71%

: 5467-74-3
4-Bromophenylboronic acid

: 586-78-7
para-nitrophenyl bromide

Conditions

Conditions	Yield
With nitric acid In 1,2-dichloro-ethane at 70℃; for 16h; Inert atmosphere;	98%
With copper(II) nitrate trihydrate; trifluoroacetic acid In ethyl acetate at 100℃; for 3h;	96%
With 1,1,1,3',3',3'-hexafluoro-propanol; 2-nitrobenzo[d]isothiazol-3(2H)-one 1,1-dioxide at 60℃; for 19h; Reagent/catalyst; Inert atmosphere; Schlenk technique;	96%

: 943-14-6
2-bromo-5-nitrobenzoic acid

: 586-78-7
para-nitrophenyl bromide

Conditions

Conditions	Yield
With silver carbonate In dimethyl sulfoxide at 120℃; for 16h;	97%
With silver carbonate In dimethyl sulfoxide at 120℃;

: 636-99-7
4-nitrophenylhydrazine hydrochloride

: 586-78-7
para-nitrophenyl bromide

Conditions

Conditions	Yield
With boron tribromide; dimethyl sulfoxide at 80℃; for 1h;	97%

: 139139-81-4
bis(4-bromophenyl)iodonium triflate

: 586-78-7
para-nitrophenyl bromide

Conditions

Conditions	Yield
With sodium nitrite In ethyl acetate at 70℃; for 16h; Temperature; Solvent; Sealed tube; regioselective reaction;	96%

: 106-40-1
4-bromo-aniline

: 586-78-7
para-nitrophenyl bromide

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid In toluene for 3h; Reflux;	95%
With tert.-butylhydroperoxide In acetonitrile at 60℃; for 4h; Reagent/catalyst; Temperature; Solvent; Schlenk technique;	91%
With tert.-butylhydroperoxide; 3 A molecular sieve; zirconium(IV) tert-butoxide In dichloromethane for 1.5h; Ambient temperature;	89%

: 573-97-7
1-bromo-2-naphthol

: 4-nitrobenzenediazonium o-benzenedisulfonimide

A: 586-78-7
para-nitrophenyl bromide

B: 6410-10-2
para red

Conditions

Conditions	Yield
With sodium hydroxide; tetraethylammonium bromide In acetonitrile at 20℃; for 10h; Product distribution; Further Variations:; Reagents; Reaction partners;	A 80% B 15%

...Expand

: 1947-33-7
4-nitrobenzenediazonium 4-methylbenzenesulfonate

: 586-78-7
para-nitrophenyl bromide

Conditions

Conditions	Yield
With potassium bromide In water at 20℃; for 1h;	80%

: 92722-14-0
tert-butyl 2-(4-nitrophenyl)diazenecarboxylate

: 586-78-7
para-nitrophenyl bromide

Conditions

Conditions	Yield
With Bromotrichloromethane; trifluoroacetic acid In benzene at 20℃;	79%
With Bromotrichloromethane; trifluoroacetic acid In acetonitrile at 80℃; for 0.5h;	57%

: 108-86-1
bromobenzene

A: 577-19-5
2-nitrophenyl bromide

B: 586-78-7
para-nitrophenyl bromide

Conditions

Conditions	Yield
With nitric acid at 50℃; for 3h;	A 20.9% B 78.2%
With Iron(III) nitrate nonahydrate; phosphorus pentoxide In neat (no solvent) at 20℃; for 6h; Milling; Green chemistry; Overall yield = 93 percent;	A 25% B 68%
With thionyl chloride; bismuth subnitrate In dichloromethane at 20℃; for 9h;	A 18% B 60%

Raw Materials

7664-93-9

1947-33-7

108-24-7

100-02-7

100-05-0

636-98-6

1153-45-3

106-40-1

Downstream Products

402-54-0

Total:77 Page 1 of 3 1 2 3 Next>>

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

1-Bromo-4-nitrobenzene is an organic compound with the formula C₆H₄BrNO₂, and its systematic name is the same with the product name. With the CAS registry number 586-78-7, it is also named as p-Bromonitrobenzene. It belongs to the product categories of Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. Its EINECS number is 209-583-8. In addition, the molecular weight is 202.01. Its classification code is Mutation data. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides and light.

Physical properties of 1-Bromo-4-nitrobenzened are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 51.05; (6)ACD/BCF (pH 7.4): 51.05; (7)ACD/KOC (pH 5.5): 581.03; (8)ACD/KOC (pH 7.4): 581.03; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 40.488 cm³; (15)Molar Volume: 117.46 cm³; (16)Polarizability: 16.051×10^-24cm³; (17)Surface Tension: 50.59 dyne/cm; (18)Density: 1.72 g/cm³; (19)Flash Point: 106.59 °C; (20)Enthalpy of Vaporization: 47.018 kJ/mol; (21)Boiling Point: 252.635 °C at 760 mmHg; (22)Vapour Pressure: 0.03 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-nitro-aniline at the temperature of 25 °C. This reaction will need reagents copper(II) bromide, t-butyl thionitrite and solvent acetonitrile with the reaction time of 2 min. The yield is about 78%.

1-Bromo-4-nitrobenzene can be prepared by 4-nitro-aniline at the temperature of 25 °C

Uses of 1-Bromo-4-nitrobenzene: it can be used to produce bis-(4-bromo-phenyl)-diazene at the ambient temperature. It will need reagents Zn, ammonia and solvent methanol with the reaction time of 18 hours. The yield is about 60%.

1-Bromo-4-nitrobenzene can be used to produce bis-(4-bromo-phenyl)-diazene at the ambient temperature

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It 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. You should not breathe dust. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(Br)cc1
(2)Std. InChI: InChI=1S/C6H4BrNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
(3)Std. InChIKey: ZDFBKZUDCQQKAC-UHFFFAOYSA-N