CAS number：89-59-8 molecular formula：C7H6ClNO2
It is the starting reagent for synthesis of tricyclic indole-2-carboxylic acids, a potential NMDA-glycine antagonists.It can be used in the synthesis of indigo dye. It is the starting reagent for synthesis of tricyclic indole-2-carboxylic acids, a potential NMDA-glycine antagonists. It can be used in the synthesis of indigo dye.
| Chinese alias | 邻硝基对氯甲苯 | ||
| English alias | SCHEMBL400340 | 4-CHLORO-2-NITROTOLUENE | Q19820040 | FT-0618043 | EN300-39010 | InChI=1/C7H6ClNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H | 2-Nitro-4-chlorotoluene | 4-Chloro-2-nitrotoluene, 98% | 4-chlor-2-nitrotoluol | MFCD00007215 | CCRIS 3116 | 1-chloro- | ||
| CAS number | 89-59-8 | molecular formula | C7H6ClNO2 |
| molecular weight | 171.58 | Exact mass | ≥98% |
| PSA | 45.8 | logp | 3.1 |
| CAS | 89-59-8 |
| UNII | PR8KNC8RQW |
| Wikidata | Q19820040 |
| NSC Number | NSC Number: NSC5386 |
| PubChem CID | 6975 |
| Nikkaji Number | J59.690F |
| DSSTox Substance ID | DTXSID4058994 |
| 生态与环境部编号 | _25Q1B3AEW |
| European Community (EC) Number | 201-921-2 |
| PubChem Reference Collection SID | 505558319 |
| XLogP3 | 3.1 |
| 复杂性 | 157 |
| Exact Mass | 171.0087061 |
| 形式电荷 | 0 |
| 重原子计数 | 11 |
| Molecular Weight | 171.58 |
| Monoisotopic Mass | 171.0087061 |
| 可旋转键计数 | 0 |
| 氢键供体计数 | 0 |
| 氢键受体计数 | 2 |
| Kovats 保留指数 | 标准极性：1915 |
| 共价键单元计数 | 1 |
| 同位素原子计数 | 0 |
| 拓扑极性表面积 | 45.8 Ų |
| 定义键立体中心计数 | 0 |
| 定义原子立体中心计数 | 0 |
| 未定义键立体中心计数 | 0 |
| 未定义原子手性中心计数 | 0 |
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