Name: 2-Nitrotoluene
SKU: 88-72-2

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Basic Information

Molecular Structure:
CAS No.:	88-72-2
Name:	2-Nitrotoluene
Article Data:	332

Formula:	C₇H₇NO₂
Molecular Weight:	137.138
Synonyms:	Toluene, o-nitro-;
EINECS:	201-853-3
Density:	1.163 g/cm³
Melting Point:	-9 °C
Boiling Point:	221.999 °C at 760 mmHg
Flash Point:	106.111 °C
Solubility:	0.44 g/L (20 °C) in water
Appearance:	light yellow to darker yellow-green liquid
Hazard Symbols:	T,N,F
Risk Codes:	45-46-22-51/53-62-36/37/38-23/24/25-11
Safety:	53-45-61-27-16
Transport Information:	UN 1664 6.1/PG 2
PSA:	45.82000
LogP:	2.42640

Synthetic route

: 3740-52-1
2-(2-nitrophenyl)acetic acid

: 88-72-2
1-methyl-2-nitrobenzene

Conditions

Conditions	Yield
copper(I) oxide In acetonitrile at 50℃;	100%
With [Rh(OH)(cod)]2; 1,3-bis-(diphenylphosphino)propane; water; sodium hydroxide In tetrahydrofuran at 90℃; for 24h; Inert atmosphere;	81%
With potassium carbonate In chloroform at 20℃; for 24h; Irradiation; Inert atmosphere;	75%
With copper diacetate; triethylamine at 35℃; for 21h; Sealed tube;	26 %Spectr.
Multi-step reaction with 2 steps 1.1: sodium hydroxide / water / Inert atmosphere 1.2: 2 h / 110 °C / Inert atmosphere 2.1: sodium acetate / 22 h / 35 °C / Sealed tube View Scheme

: 118310-98-8, 118353-84-7
Benzoic acid (1R,6R)-5-methyl-6-nitro-cyclohex-3-enyl ester

: 88-72-2
1-methyl-2-nitrobenzene

Conditions

Conditions	Yield
With potassium tert-butylate In benzene	95%

: 3958-60-9
2-nitrophenylmethyl bromide

A: 16968-19-7
2,2'-dinitrobibenzyl

B: 88-72-2
1-methyl-2-nitrobenzene

Conditions

Conditions	Yield
With tetraethylammonium perchlorate In acetonitrile controlled-potential electrolysis; further solvent - DMFA.;	A 95% B 2%
With diisopropyl phosphite; sodium hydride In tetrahydrofuran for 3h; Ambient temperature;	A 86% B 4%
With (C2H5)NClO4 In acetonitrile Mechanism; Rate constant; Product distribution; electrolysis;
With N-ethyl-N,N-diisopropylamine In dichloromethane for 5h; Inert atmosphere; Irradiation;	A 73 %Spectr. B 14 %Spectr.

: 16419-60-6
2-Methylphenylboronic acid

: 88-72-2
1-methyl-2-nitrobenzene

Conditions

Conditions	Yield
With N-Bromosuccinimide; [bis(trifluoroacetoxy)iodo]benzene; sodium nitrite In acetonitrile at 20℃; for 3h; regioselective reaction;	90%
With bismuth (III) nitrate pentahydrate In toluene at 70 - 80℃; for 2h; Inert atmosphere;	90%
With 1,1,1,3',3',3'-hexafluoro-propanol; N–nitrosaccharin at 60℃; for 19h; Reagent/catalyst; Inert atmosphere; Schlenk technique;	82%

: 96-98-0
4-methyl-3-nitrobenzoic acid

: 88-72-2
1-methyl-2-nitrobenzene

Conditions

Conditions	Yield
With sulfolane; sodium hydrogencarbonate at 200℃; for 2h;	90%

: 108-88-3
toluene

A: 99-99-0
1-methyl-4-nitrobenzene

B: 88-72-2
1-methyl-2-nitrobenzene

Conditions

Conditions	Yield
With nickel ammonium sulfate; nitric acid In chloroform; water at 20℃; for 4h;	A 88% B 12%
With sodium nitrite for 0.0166667h; Reagent/catalyst; Microwave irradiation;	A 82% B 15%
With bismuth(III) nitrate In tetrachloromethane	A 80% B n/a

: 108-88-3
toluene

A: 88-72-2
1-methyl-2-nitrobenzene

B: 121-14-2
2,4-dinitrotoluene

Conditions

Conditions	Yield
With nitric acid In neat (no solvent) at 90℃; for 4h; regioselective reaction;	A 9 %Chromat. B 88%
With nitric acid In hexane at 90℃; for 4h; regioselective reaction;	A 63.5 %Chromat. B 36.4 %Chromat.

: 108-88-3
toluene

A: 99-99-0
1-methyl-4-nitrobenzene

B: 88-72-2
1-methyl-2-nitrobenzene

C: 65-85-0
benzoic acid

Conditions

Conditions	Yield
With methanesulfonic acid; 1-butyl-3-methylimidazolium nitrate In water for 48h; Heating / reflux;	A n/a B n/a C 85%
With nitric acid; 1-butyl-3-methylimidazolium nitrate In water for 48h; Heating / reflux;	A n/a B n/a C 85%
With nitric acid; 1-n-butyl-3-methylimidazolium methanesulfonate In water for 48h; Heating / reflux;	A n/a B n/a C 70%
With nitric acid; 1-n-butyl-3-methylimidazolium methanesulfonate In water for 48h; Heating / reflux;	A n/a B n/a C 70%

...Expand

: C12H9N3O6S2

: 594-27-4
tetramethylstannane

: 88-72-2
1-methyl-2-nitrobenzene

Conditions

Conditions	Yield
palladium diacetate In tetrahydrofuran at 40℃; for 3h;	85%

: 594-27-4
tetramethylstannane

: 49732-37-8
2-Nitrobenzenediazonium Bisulfate

: 88-72-2
1-methyl-2-nitrobenzene

Conditions

Conditions	Yield
palladium diacetate In water; acetonitrile at 20℃; for 2h;	84%
With palladium diacetate In water; acetonitrile at 20℃; for 2h;	72%

Raw Materials

836-70-4

591-09-3

Downstream Products

100-52-7

87-63-8

3770-50-1

948-65-2

123-30-8

99277-71-1

1707-03-5

5344-90-1

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- China (Mainland)(34)
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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 2 ppm (skin)
ACGIH TLV: TWA 2 ppm (skin)
DFG MAK: Animal Carcinogen, Suspected Human Carcinogen
DOT Classification: 6.1; Label: Poison

Analytical Methods

For occupational chemical analysis use NIOSH: Nitrobenzenes 2005.

Specification

The 2-Nitrotoluene, also known as Toluene, o-nitro-, is an organic compound with the formula C₇H₇NO₂. It belongs to the product categories of Intermediates of Dyes and Pigments; 2-MethyInitrobenzene; Organics; 8000 Series Solidwaste Methods; Analytical Standards; Aromatics Environmental Standards; Chemical Class; Environmental Standards; ExplosivesEPA; Method 8330Alphabetic; N; NA - NIAnalytical Standards; Nitro Compounds Chromatography; Solid WasteMore...Close...;Volatiles/ Semivolatiles. Its EINECS registry number is 201-853-3. With the CAS registry number 88-72-2, its IUPAC name is 1-methyl-2-nitrobenzene. It is a pale yellow liquid with a subtle, characteristic smell. It is non-hygroscopic and noncorrosive.

Physical properties of 2-Nitrotoluene: (1)ACD/LogP: 2.39; (2)ACD/LogD (pH 5.5): 2.39; (3)ACD/LogD (pH 7.4): 2.39; (4)ACD/BCF (pH 5.5): 38.61; (5)ACD/BCF (pH 7.4): 38.61; (6)ACD/KOC (pH 5.5): 475.745; (7)ACD/KOC (pH 7.4): 475.745; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.553; (11)Molar Refractivity: 37.623 cm³; (12)Molar Volume: 117.55 cm³; (13)Surface Tension: 42.65 dyne/cm; (14)Density: 1.167 g/cm³; (15)Flash Point: 106.111 °C; (16)Enthalpy of Vaporization: 43.979 kJ/mol; (17)Boiling Point: 221.999 °C at 760 mmHg; (18)Vapour Pressure: 0.155 mmHg at 25°C.

Preparation: this chemical can be prepared by methylbenzene. This reaction will need reagent mixed acid.

C₆H₅CH₃ + HNO₃→ C₇H₇NO₂ + H₂O

Uses of 2-Nitrotoluene: Typical use of it is in production of pigments, antioxidants, agricultural chemicals, and photographic chemicals. What's more, it can be also used as detection taggants for explosive detection.

When you are using this chemical, please be cautious about it as the following:
This chemical that at low levels can cause damage to health. It may present an immediate or delayed danger to one or more components of the environment. In addition, it is irritating to eyes, respiratory system and skin. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC=CC=C1[N+](=O)[O-]
(2)InChI: InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
(3)InChIKey: PLAZTCDQAHEYBI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LC50	inhalation	328mg/m³ (328mg/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	970mg/kg (970mg/kg)		Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(8), Pg. 50, 1981.
rabbit	LD50	oral	1750mg/kg (1750mg/kg)	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	LC50	inhalation	790mg/m³ (790mg/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	oral	891mg/kg (891mg/kg)		National Technical Information Service. Vol. PB214-270,

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Consensus Reports

Standards and Recommendations

Analytical Methods

Specification