| Identification | More | [Name]
2-Chloro-5-nitrobenzonitrile | [CAS]
16588-02-6 | [Synonyms]
2-CHLORO-5-NITROBENZONITRILE
BENZONITRILE, 2-CHLORO-5-NITRO-
2-chlor-5-nitrobenzonitril
2-chloro-5-nitro-benzonitril
2-Chloro-5-nitrophenylcarbonitrle
1-CHLORO-2-CYANO-4-NITROBENZENE
2-chlor-5-nitrobenzonitrile
4-Chloro-3-cyano-1-nitrobenzene
2-Chloro-5-nitrobenzenenitrile
5-Nitro-2-chlorobenzonitrile | [EINECS(EC#)]
240-643-6 | [Molecular Formula]
C7H3ClN2O2 | [MDL Number]
MFCD00007292 | [Molecular Weight]
182.56 | [MOL File]
16588-02-6.mol |
| Chemical Properties | Back Directory | [Appearance]
LIGHT YELLOW CRYSTALLINE POWDER | [Melting point ]
105-107 °C (lit.) | [Boiling point ]
122 °C / 0.6mmHg | [density ]
1.6133 (rough estimate) | [refractive index ]
1.5557 (estimate) | [storage temp. ]
Sealed in dry,Room Temperature | [form ]
powder to crystal | [color ]
White to Orange to Green | [BRN ]
1818642 | [InChI]
InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H | [InChIKey]
ZGILLTVEEBNDOB-UHFFFAOYSA-N | [SMILES]
C(#N)C1=CC([N+]([O-])=O)=CC=C1Cl | [CAS DataBase Reference]
16588-02-6(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xn,Xi | [Risk Statements ]
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed .
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S37/39:Wear suitable gloves and eye/face protection .
S36:Wear suitable protective clothing . | [RIDADR ]
3276 | [WGK Germany ]
3
| [RTECS ]
DI3040000
| [HazardClass ]
IRRITANT | [HS Code ]
29269090 |
| Hazard Information | Back Directory | [Chemical Properties]
LIGHT YELLOW CRYSTALLINE POWDER | [Uses]
2-Chloro-5-nitrobenzonitrile was used in online detection of rat glutathione S-transferase P1-specific inhibitors by high-resolution screening technology. | [General Description]
2-Chloro-5-nitrobenzonitrile effectively conjugates with rat glutathione S-transferase (GST) isoenzymes and is an alternative model substrate in GST-research. | [Synthesis]
In one embodiment of the present invention, a medium concentration of sulfuric acid solution and a medium concentration of nitric acid solution are accurately metered in proportion to each other in an acid mixing kettle. After mixing, the mixed acid is transferred to the metering tank and supplemented with an appropriate amount of nitric acid to ensure the required acidity for the reaction. Subsequently, the reaction was initiated by slowly adding 654 kg of o-chlorobenzonitrile to the nitrification reactor through the metering tank. The nitrification reaction temperature was controlled between 11 °C and 60 °C, and the reaction mixture was kept stirred in this temperature range for 1 h to ensure that the reaction proceeded adequately. The reaction process is shown in Figure 1. The specific feed amounts of the raw materials and their quality standards are detailed in Table 2. 30 kg of sulfuric acid at a concentration of 90% and 30 kg of nitric acid at a concentration of 90% were used as catalysts in the reaction system, and the amount of phthalonitrile fed was 564 kg. The composition of the reaction products was analyzed in Table 3, in which the content of 2-chloro-5-nitrobenzonitrile was 97.95%, the content of hexanitrobenzene was 1.28%, and the content of benzonitrile was 0.17%. | [References]
[1] Patent: CN105859581, 2016, A. Location in patent: Paragraph 4; 5 |
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