| Identification | More | [Name]
3-Chloro-4-nitrotoluene | [CAS]
38939-88-7 | [Synonyms]
3-CHLORO-4-NITROTOLUENE
3-Chloro-4-Nitrotoluene98%
2-Chloro-4-methyl-1-nitrobenzene
3-CHLORO-4-NITROTOLUENE 98%
1-Chloro-5-methyl-2-nitrobenzene
5-Methyl-2-nitrochlorobenzene
1-Chloro-2-nitro-5-methylbenzene
1-Nitro-2-chloro-4-methylbenzene | [EINECS(EC#)]
254-199-6 | [Molecular Formula]
C7H6ClNO2 | [MDL Number]
MFCD02683043 | [Molecular Weight]
171.58 | [MOL File]
38939-88-7.mol |
| Chemical Properties | Back Directory | [Appearance]
clear yellow liquid after melting | [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) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn,Xi,N | [Risk Statements ]
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin .
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment . | [Safety Statements ]
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S61:Avoid release to the environment. Refer to special instructions safety data sheet . | [RIDADR ]
UN 3457 6.1/PG 3
| [WGK Germany ]
3
| [Hazard Note ]
Irritant | [HazardClass ]
6.1 | [PackingGroup ]
III | [HS Code ]
29049090 |
| Hazard Information | Back Directory | [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 |
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