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4-Bromo-3-nitrotoluene

4-Bromo-3-nitrotoluene structure

CAS No:
5326-34-1
Formula:
C7H6BrNO2
Chemical Name:
4-Bromo-3-nitrotoluene
Synonyms:
Benzene, 1-bromo-4-methyl-2-nitro-;4-BROMO-3-NITROTOLUENE;BROMONITROTOLUENE-4;4-BROMO-3-NITROTOLUENE 99%;1-Nitro-2-bromo-5-methylbenzene;4-Bromo-3-nitrotoluene,99%;4-BROMO-3-NITROTOLUENE, TECH., 90%;3-nitro-4-broMotoluol
Categories:
Chemical Reagents > Organic Reagents

Description

Low melting solid

4-Bromo-3-nitrotoluene (2-bromo-5-methylnitrobenzene, 1-bromo-4-methyl-2-nitrobenzene) is a halonitrobenzene. It has been synthesized from 4-methyl-2-nitroaniline and confirmed by1H NMR. The crystal structure of 1-bromo-4-methyl-2-nitrobenzene is found to be orthorhombic in thePna21space group. Its enthalpy of vaporization at boiling point has been determined.

4-Bromo-3-nitrotoluene Basic Attributes

Molecular Weight：

216.03

Exact Mass：

216.03

BRN：

1945925

EC Number：

226-203-6

UNII：

MG8CU54QET

NSC Number：

289

DSSTox ID：

DTXSID00201378

Color/Form：

White or Colorles to Yellow to Orange

HScode：

29049090

Characteristics

PSA：

45.8

XLogP3：

2.9

Appearance：

almost colorless crystalline powder

Density：

1.578 g/mL at 25 °C (lit.)

Melting Point：

31-33 °C (lit.)

Boiling Point：

151.5-152.5 °C/14 mmHg (lit.)

Flash Point：

>230 °F

Refractive Index：

1.5930 (estimate)

Critical Temperature & Pressure：

Keep in dark place,Inert atmosphere,Room temperature

Safety Information

Hazard category：

IRRITANT

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

Xi,Xn

safety instructions：

26-36-36/37-36/37/39-22

Marks：

Xi,Xn

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

36/37/38-22-20/21/22

GHS Classification：

|Warning|H302 (13.64%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 44 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

4-Bromo-3-nitrotoluene Use and Manufacturing

Methods of Manufacturing

Silak reaction tube equipped with a magnetic stirrer was charged with 6.2 mg of silver sulfate, 36.3 mg of copper acetate, 12.5 mg of 2, 9-dimethyl-1, 10-o-phenanthroline, 36.2 mg of 2-nitro-4-methylbenzoic acid and 30.9 mg of sodium bromide4 mL of dimethyl sulfoxide.The reaction was heated at 160 ° C for 24 hours in the presence of oxygen.After the reaction was completed, distilled water was added to quench the reaction, Extraction with ethyl acetate 3 times, each time 10mL, The combined organic phases are concentrated, 29.8 mg of 2-nitro-4-methylbromobenzene was obtained in a yield of 69percent.

Uses

4-Bromo-3-nitrotoluene may be used as a starting material in the synthesis of 2-bromo-5-methylaniline and as a reagent in the synthesis of 2-nitro-4:4′-dimethyl-diphenyl by reacting withp-iodotoluene.

Computed Properties

Molecular Weight:216.03
XLogP3:2.9
Hydrogen Bond Acceptor Count:2
Exact Mass:214.95819
Monoisotopic Mass:214.95819
Topological Polar Surface Area:45.8
Heavy Atom Count:11
Complexity:157
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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4-Bromo-3-nitrotoluene

CAS No.: 5326-34-1

Grade: industrial Grade

Content: 98%

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