Welcome to LookChem.com Sign In|Join Free
  • or
Home > Products >  > 

4-Nitrotoluene

Related Products

Hot Products

Name

4-Nitrotoluene

EINECS 202-808-0
CAS No. 99-99-0 Density 1.166 g/cm3
PSA 45.82000 LogP 2.42640
Solubility water: 0.35 g/L (20 °C) Melting Point 51-54 °C
Formula C7H7NO2 Boiling Point 238 °C at 760 mmHg
Molecular Weight 137.138 Flash Point 106.1 °C
Transport Information UN 3446 6.1/PG 2 Appearance light yellow crystals
Safety 28-37-45-61-27-16 Risk Codes 23/24/25-33-51/53-36/37/38-11
Molecular Structure Molecular Structure of 99-99-0 (4-Nitrotoluene) Hazard Symbols ToxicT; FlammableF; DangerousN
Synonyms

Toluene,p-nitro- (8CI);1-Methyl-4-nitrobenzene;4-Methyl-1-nitrobenzene;4-Methylnitrobenzene;4-Nitrotoluene;4-Nitrotoluol;NSC 9579;p-Methylnitrobenzene;p-Nitrotoluene;para-Nitrotoluene;

Article Data 439

4-Nitrotoluene Synthetic route

104-03-0

4-nitrobenzeneacetic acid

99-99-0

1-methyl-4-nitrobenzene

Conditions
ConditionsYield
copper(I) oxide In acetonitrile at 50℃;100%
With [Rh(OH)(cod)]2; 1,3-bis-(diphenylphosphino)propane; water; sodium hydroxide In toluene at 100℃; for 16h; Inert atmosphere;87%
With potassium carbonate In chloroform at 20℃; for 24h; Irradiation; Inert atmosphere;81%
636-98-6

p-nitrobenzene iodide

(CH3)4Sn

(CH3)4Sn

99-99-0

1-methyl-4-nitrobenzene

Conditions
ConditionsYield
polymer supported palladium catalyst In N,N,N,N,N,N-hexamethylphosphoric triamide at 70℃; for 1h; Stille coupling reaction;100%

4-nitrobenzenediazonium o-benzenedisulfonimide

594-27-4

tetramethylstannane

99-99-0

1-methyl-4-nitrobenzene

Conditions
ConditionsYield
palladium diacetate In tetrahydrofuran at 40℃; for 0.5h;100%
100-14-1

4-nitrobenzyl chloride

99-99-0

1-methyl-4-nitrobenzene

Conditions
ConditionsYield
With sodium tetrahydroborate; cetyltributylphosphonium bromide In water; toluene at 40℃; for 0h; Product distribution;99%
With phosphonic Acid; iodine In benzene at 100℃; for 36h; Inert atmosphere;42%
With tri-n-butyl-tin hydride; 2,2'-azobis(isobutyronitrile) In toluene for 3h; Mechanism; Irradiation;24%
100-11-8

1-bromomethyl-4-nitro-benzene

99-99-0

1-methyl-4-nitrobenzene

Conditions
ConditionsYield
With sodium tetrahydroborate; cetyltributylphosphonium bromide In water; toluene at 18℃; for 0h; Product distribution;99%
With sodium tetrahydroborate In aq. phosphate buffer at 70℃; for 2.5h; pH=12; Reagent/catalyst; Green chemistry;95%
With sodium tetrahydroborate In various solvent(s) at 70℃; for 10h;88%

potassium (4-methylphenyl)trifluoroborate

99-99-0

1-methyl-4-nitrobenzene

Conditions
ConditionsYield
With bismuth (III) nitrate pentahydrate In toluene at 120℃; for 0.333333h; Reagent/catalyst; Microwave irradiation;99%
With sodium dihydrogen phosphate monohydrate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); sodium nitrite In toluene at 120℃; for 0.5h; Microwave irradiation; Inert atmosphere;33%
106-49-0

p-toluidine

99-99-0

1-methyl-4-nitrobenzene

Conditions
ConditionsYield
With calcium tungstate; dihydrogen peroxide In water at 50℃; for 0.5h; Reagent/catalyst; Green chemistry; Large scale;98%
With oxaziridinium tetrafluoroborate derived from N-methyl-1,2,3,4-tetrahydroisoquinoline In dichloromethane at 0℃; for 10h;92%
With 1,9-diperoxynonanedioic acid In acetonitrile at 50℃; for 0.5h;92%
636-98-6

p-nitrobenzene iodide

594-27-4

tetramethylstannane

99-99-0

1-methyl-4-nitrobenzene

Conditions
ConditionsYield
With C31H33INPPd In N,N-dimethyl-formamide at 80℃; for 24h; Stille coupling;98%
With iodophenylbis(triphenylphosphine)palladium In N,N,N,N,N,N-hexamethylphosphoric triamide at 70℃; for 0.5h;87%
108-88-3

toluene

99-99-0

1-methyl-4-nitrobenzene

Conditions
ConditionsYield
With sodium nitrate In neat (no solvent) at 20℃; for 0.05h; Catalytic behavior; Reagent/catalyst; Green chemistry;96%
With nitric acid; sodium dodecyl-sulfate In water at 25℃; for 0.333333h; Micellar solution; Green chemistry; regioselective reaction;86%
With tetrammine copper(II) sulphate; nitric acid In dichloromethane; water at 20℃; for 3h; regioselective reaction;85%

2-methyl-5-nitrobenzenediazonium o-benzenedisulfonimide

99-99-0

1-methyl-4-nitrobenzene

Conditions
ConditionsYield
With dihydrogen peroxide In tetrahydrofuran for 0.166667h; Heating;94%

4-Nitrotoluene Consensus Reports

Reported in EPA TSCA Inventory.

4-Nitrotoluene Standards and Recommendations

OSHA PEL: TWA 2 ppm (skin)
ACGIH TLV: TWA 2 ppm (skin)
DFG MAK: 5 ppm (28 mg/m3)
DOT Classification:  6.1; Label: Poison

4-Nitrotoluene Analytical Methods

For occupational chemical analysis use NIOSH: Nitrobenzenes 2005.

4-Nitrotoluene Specification

The p-Nitrotoluene with CAS registry number of 99-99-0 is also known as 4-Nnitrophenylmethane. The IUPAC name is 1-Methyl-4-nitrobenzene. It belongs to product categories of 4-Methylnitrobenzene; Organics; Analytical Chemistry; Environmental Endocrine Disruptors; Estradiol, etc. (Environmental Endocrine Disruptors); Solid WasteMethod Specific; 2000/60/ECMore...Close...; 8000 Series Solidwaste Methods; Analytical Standards; AromaticsEnvironmental Standards; Chemical Class; Environmental Standards; European Community: ISO and DIN; ExplosivesEPA;Method 8330Alphabetic; N; NA - NIAnalytical Standards; Nitro CompoundsChromatography; Volatiles/ Semivolatiles. Its EINECS registry number is 202-808-0. In addition, the formula is C7H7NO2 and the molecular weight is 137.14. This chemical is light yellow crystal and should be stored in sealed containers in cool and dry place away from oxidizers, acids and so on.

Physical properties about p-Nitrotoluene are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.85; (6)ACD/BCF (pH 7.4): 39.85; (7)ACD/KOC (pH 5.5): 486.59; (8)ACD/KOC (pH 7.4): 486.59; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 37.62 cm3; (14)Molar Volume: 117.5 cm3; (15)Surface Tension: 42.6 dyne/cm; (16)Density: 1.166 g/cm3; (17)Flash Point: 106.1 °C; (18)Enthalpy of Vaporization: 45.56 kJ/mol; (19)Boiling Point: 238 °C at 760 mmHg; (20)Vapour Pressure: 0.0669 mmHg at 25 °C.

Preparation of p-Nitrotoluene: it is prepared by reaction of toluene with mixed acid (nitric acid 25% to 30%, 55% to 58% sulfuric acid and water 20% to 21%). Nitrobenzene is separated, washed, caustic washed. At last, the crude nitrotoluene is vacuum distillated and the product is obtained by vacuum distillation, cooling and crystallization.

C6H5CH3+HNO3→C7H7NO2+H2O

Uses of p-Nitrotoluene: it is used in manufacture of aniline, toluene diisocyanate, and also used as pesticide, dye, pharmaceutical, plastics additive and synthetic intermediate. Besides, it is used to prepare 2-chloro-4-nitro-toluene. The reaction needs reagents Cl2O, H2SO4 and solvent CCl4. The yield is about 99%.

p-Nitrotoluene is used to prepare 2-chloro-4-nitro-toluene.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment and it is highly flammable. During using it, wear suitable gloves and avoid release to the environment. Keep away from sources of ignition. After using it, take off immediately all contaminated clothing. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. SMILES: O=[N+]([O-])c1ccc(C)cc1
2. InChI: InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
3. InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYAU

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 419mg/m3 (419mg/m3) BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS

LIVER: FATTY LIVER DEGERATION

BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 22(7), Pg. 52, 1978.
mouse LD50 oral 1231mg/kg (1231mg/kg)   National Technical Information Service. Vol. PB214-270,
rabbit LD50 oral 1750mg/kg (1750mg/kg) BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS

BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN

LIVER: FATTY LIVER DEGERATION
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 22(7), Pg. 52, 1978.
rat LC50 inhalation 975mg/m3 (975mg/m3) BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS

LIVER: FATTY LIVER DEGERATION

BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN
Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 22(7), Pg. 52, 1978.
rat LD50 intraperitoneal 940mg/kg (940mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959.
rat LD50 oral 1960mg/kg (1960mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(8), Pg. 50, 1981.
rat LD50 skin > 16gm/kg (16000mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

LIVER: FATTY LIVER DEGERATION
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959.

Post a RFQ

Enter 15 to 2000 letters.Word count: 0 letters

Attach files(File Format: Jpeg, Jpg, Gif, Png, PDF, PPT, Zip, Rar,Word or Excel Maximum File Size: 3MB)

1

What can I do for you?
Get Best Price

Get Best Price for 99-99-0