ChemicalBook Product Catalog Organic Chemistry Hydrocarbons and derivatives Hydrocarbon nitrification 4-Chloro-3-nitrotoluene

4-Chloro-3-nitrotoluene

Product Name4-Chloro-3-nitrotoluene
CAS89-60-1
MFC7H6ClNO2
MW171.58
EINECS201-922-8
MOL File89-60-1.mol

Chemical Properties

Melting point	7 °C(lit.)
Boiling point	260 °C745 mm Hg(lit.)
Density	1.297 g/mL at 25 °C(lit.)
refractive index	n20/D 1.558(lit.)
Flash point	>230 °F
storage temp.	Sealed in dry,Room Temperature
form	clear liquid
color	Light yellow to Yellow to Orange
BRN	511055
InChI	1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey	NWESJZZPAJGHRZ-UHFFFAOYSA-N
SMILES	Cc1ccc(Cl)c(c1)[N+]([O-])=O
CAS DataBase Reference	89-60-1(CAS DataBase Reference)
NIST Chemistry Reference	Benzene, 1-chloro-4-methyl-2-nitro-(89-60-1)
EPA Substance Registry System	Benzene, 1-chloro-4-methyl-2-nitro- (89-60-1)

Safety Information

Hazard Codes	Xn,N
Risk Statements	22-36/37/38-20/21/22-52/53-51/53-36/38-33
Safety Statements	36/37/39-26-61-57-36/37-23-9
RIDADR	UN 2433 6.1/PG 3
WGK Germany	3
TSCA	TSCA listed
HazardClass	6.1
PackingGroup	III
HS Code	29049085
Storage Class	6.1C - Combustible acute toxic Cat.3 toxic compounds or compounds which causing chronic effects
Hazard Classifications	Aquatic Chronic 2 Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

MSDS

Provider	Language
4-Chloro-3-nitrotoluene	English
SigmaAldrich	English
ACROS	English
ALFA	English

Usage And Synthesis

Chemical Properties

CLEAR YELLOW LIQUID

Uses

4-Chloro-3-nitrotoluene was used in the synthesis of 4-(2-hydroxyethylamino)-3-nitrotoluene.

Uses

4-Chloro-3-nitrotoluene is used in the synthesis of quinazoline-2,4(1H,3H)-dione derivatives as PARP-2 selective inhibitors.

Synthesis Reference(s)

The Journal of Organic Chemistry, 42, p. 2426, 1977 DOI: 10.1021/jo00434a017

General Description

Vibrational spectral analysis of 4-chloro-3-nitrotoluene has been studied using Raman and IR spectroscopy.

Synthesis

27329-27-7

89-60-1

General procedure for the synthesis of 1-chloro-4-methyl-2-nitrobenzene from 4-methyl-2-nitrobenzoic acid: 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 4-methyl-2-nitrobenzoic acid, and 17.5 mg of sodium chloride were added sequentially to a Silak reactor tube fitted with a magnetic stirrer. NaCl, followed by the addition of 4 mL of dimethyl sulfoxide as solvent. The reaction mixture was heated and stirred at 160 °C for 24 hours under an oxygen atmosphere. Upon completion of the reaction, the reaction was quenched by the addition of appropriate amount of distilled water and extracted three times with ethyl acetate (10 mL each time). The organic phases were combined and concentrated under reduced pressure to give 17.5 mg of 1-chloro-4-methyl-2-nitrobenzene in 51% yield.

References

[1] Patent: CN107325002, 2017, A. Location in patent: Paragraph 0091
[2] Organic and Biomolecular Chemistry, 2018, vol. 16, # 30, p. 5416 - 5421
[3] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 2794 - 2803

4-Chloro-3-nitrotoluene

Chemical Properties

Safety Information

MSDS

Usage And Synthesis

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