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| | 3-Chloro-4-nitrotoluene Basic information |
| | 3-Chloro-4-nitrotoluene Chemical Properties |
| Melting point | 24-28 °C (lit.) | | Boiling point | 219 °C (lit.) | | density | 1.3246 (rough estimate) | | refractive index | n20/D 1.564(lit.) | | Fp | >230 °F | | storage temp. | Sealed in dry,Room Temperature | | form | Liquid After Melting | | color | Clear yellow | | InChI | InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3 | | InChIKey | KGSQRFPDZCBVBS-UHFFFAOYSA-N | | SMILES | C1([N+]([O-])=O)=CC=C(C)C=C1Cl | | CAS DataBase Reference | 38939-88-7(CAS DataBase Reference) | | NIST Chemistry Reference | Benzene, 2-chloro-4-methyl-1-nitro-(38939-88-7) |
| Hazard Codes | Xn,Xi,N | | Risk Statements | 22-36/37/38-20/21/22-52/53 | | Safety Statements | 36/37/39-26-61-24/25 | | RIDADR | UN 3457 6.1/PG 3 | | WGK Germany | 3 | | Hazard Note | Irritant | | HazardClass | 6.1 | | PackingGroup | III | | HS Code | 29049090 | | Storage Class | 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects | | Hazard Classifications | Acute Tox. 4 Oral |
| | 3-Chloro-4-nitrotoluene Usage And Synthesis |
| Chemical Properties | clear yellow liquid after melting | | Uses | 3-Chloro-4-nitrotoluene is used in the synthesis of quinoxaline derivatives in the development of a positron emission tomography radiotracer for the imaging of N-Methyl-D-aspartate receptor (NMDAR). | | Synthesis | To a Silak reaction tube equipped with a magnetic stirrer were sequentially added 6.2 mg of silver sulfate (Ag2SO4), 36.3 mg of copper acetate (Cu(OAc)2), 12.5 mg of 2,9-dimethyl-1,10-o-phenanthroline (as a ligand), 36.2 mg of 5-methyl-2-nitrobenzoic acid (as a substrate) and 17.5 mg of sodium chloride (NaCl) in 4 mL of dimethyl sulfoxide (DMSO). The reaction mixture was heated and stirred in an oil bath at 160 °C for 24 h under oxygen (O2) atmosphere. Upon completion of the reaction, the reaction was quenched by the addition of an appropriate amount of distilled water, followed by three extractions with ethyl acetate (10 mL each). The organic phases were combined, dried over anhydrous sodium sulfate and concentrated under reduced pressure to give 14.8 mg of 3-chloro-4-nitrotoluene (target product) in 43% yield. | | References | [1] Patent: CN107325002, 2017, A. Location in patent: Paragraph 0118
[2] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 2794 - 2803 |
| | 3-Chloro-4-nitrotoluene Preparation Products And Raw materials |
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