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4-Nitrotoluene

4-Nitrotoluene structure

CAS No:
99-99-0
Formula:
C7H7NO2
Chemical Name:
4-Nitrotoluene
Synonyms:
Benzene,1-methyl-4-nitro-;Toluene,p-nitro-;1-Methyl-4-nitrobenzene;p-Methylnitrobenzene;p-Nitrotoluene;4-Nitrotoluol;PNT;4-Nitrotoluene;4-Methylnitrobenzene;4-Methyl-1-nitrobenzene;para-Nitrotoluene;NSC 9579
Categories:
Organic Chemistry > Hydrocarbons and Derivatives

Description

light yellow crystals Nitrotoluene is formed in 3 isomeric forms. The o-and m-forms are yellow liquids or solids. The p-form is a pale yellow crystalline solid. All have weak aromatic odors. The Odor Thresholds are: 0.05 mg/L (o-isomer); 1.74 ppm (m-isomer).

4-Nitrotoluene Basic Attributes

Molecular Weight：

137.14

Exact Mass：

137.14

BRN：

1906911

EC Number：

202-808-0

HScode：

29042000

Characteristics

PSA：

45.8

XLogP3：

2.41

Appearance：

Yellow Crystalline Solid

Density：

1.29 g/cm³

Melting Point：

53-54 °C

Boiling Point：

238 °C

Flash Point：

223 °F

Refractive Index：

1.553

Water Solubility：

H2O: 0.35 g/L (20 ºC)

Storage Conditions：

0-6°C

Vapor Pressure：

5 mm Hg ( 85 °C)

Vapor Density：

4.7 (vs air)

Toxicity：

Oral-rat LD50: 1960 mg/kg;Oral-Mouse LD50: 1231 mg/kg

Flammability characteristics：

Open flame is combustible; burning releases toxic nitrogen oxide fumes; explodes in case of sulfuric acid

Explosive limit：

1.6%(V)

Odor：

Bitter almond

Safety Information

Packing level：

Hazard category：

6.1

Transport codes：

UN 3446 6.1/PG 2

wgk germany：

hazard class code：

23/24/25-33-51/53-36/37/38-11-36-20/21/22

safety instructions：

28-37-45-61-28A-27-16-36/37-26

RTECS Number：

XT3325000

Marks：

T,N,F,Xn

Storage features：

The warehouse is ventilated, low temperature and dry; stored separately from oxidants and acids

Explosive characteristics：

Explosive when mixed with air

Stability/Shelf Life：

Stability May be shock sensitive. Incompatible with sulfuric acid, strong bases, reducing agents, strong oxidizing agents.

Precautionary statement(s)：

P261-P273-P280-P301 + P310-P311

Hazard Statements：

H301 + H311 + H331-H373-H411

Toxicity

Toxicity class：

moderately toxic

4-Nitrotoluene Use and Manufacturing

Methods of Manufacturing

The preparation method is to add toluene to the nitration reactor, cool to below 25℃, add the prepared mixed acid (nitric acid 25%-30%, sulfuric acid 55%-58% and water 20%-21%), the temperature rises, adjust the temperature No more than 50 ℃, continue stirring for 1 to 2 hours, the reaction is completed, let stand for 6 hours, the generated nitrobenzene is separated, washed with water, alkaline washed, crude nitrotoluene contains o-nitrotoluene, p-nitrotoluene and M-nitrotoluene. The crude nitrotoluene is vacuum-distilled to separate most of the o-nitrotoluene, and the residual fraction containing more p-nitrotoluene is then distilled off under reduced pressure, and p-nitrotoluene is obtained after cooling and crystallization separation. The meta-nitrobenzene is obtained by accumulating in the mother liquor when the para-part is separated and then rectifying.

Uses

manufacture of dyes, toluidines, nitrobenzoic acids, agricultural and rubber chemicals.

Computed Properties

Molecular Weight:137.14
XLogP3:2.4
Hydrogen Bond Acceptor Count:2
Exact Mass:137.047678466
Monoisotopic Mass:137.047678466
Topological Polar Surface Area:45.8
Heavy Atom Count:10
Complexity:122
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

1-Chloro-4-nitrobenzene

Toluene

Sulfuric acid

Nitric acid

Downstream Products

4-Methylaniline

4-Nitrobenzoic acid

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