2-クロロ-5-ニトロベンゾニトリル
2-クロロ-5-ニトロベンゾニトリル · 5-ニトロ-2-クロロベンゾニトリル · ２クロロ５ニトロベンゾニトリル · 2-chlor-5-nitrobenzonitril · 2-chlor-5-nitrobenzonitrile · 4-Chloro-3-cyanonitrobenzene · 2-chloro-5-nitro-benzonitril · 2-CHLORO-5-NITROBENZONITRILE
識別子と物理属性
| CAS No. | 16588-02-6 |
|---|---|
| 分子式 | C7H3ClN2O2 |
| 平均分子量 | 182.56 g/mol |
| 単同位体質量 | 181.98830502 g/mol |
| SMILES | N#Cc1cc([N+](=O)[O-])ccc1Cl |
| InChIKey | ZGILLTVEEBNDOB-UHFFFAOYSA-N |
| PubChem CID | 85504 |
| ChEMBL | CHEMBL52706 |
| EC No. | 240-643-6 |
| DTXSID | DTXSID70937137 |
| 現地名 | 2-クロロ-5-ニトロベンゾニトリル |
化学・物理的性質
| XLogP | 2.2 |
|---|---|
| 極性表面積 | 69.6 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 0 |
| 重原子数 | 12 |
| 形式電荷 | 0 |
| 複雑度 | 229 |
| 融点 | 105-107 °C (lit.) |
| 沸点 | 122 °C / 0.6mmHg |
| 密度 | 1.6133 (rough estimate) |
| 屈折率 | 1.5557 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 外観・状態 | powder to crystal |
| 色 | 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 データベース | 16588-02-6(CAS DataBase Reference) |
化学的特性
LIGHT YELLOW CRYSTALLINE POWDER. 2-Chloro-5-nitrobenzonitrile [16588-02-6], 1-chloro-2-cyano-4-nitrobenzene, Mr 182.57, mp 108 – 109℃, forms yellow needle-shaped crystals. The chlorine atom ortho to the nitrile group is prone to a range of nucleophilic substitution reactions, of which that with ammonia has achieved industrial importance. The nitrile is produced by nitration of 2-chlorobenzonitrile (see above) at 0 ℃.
安全性と法規制
| GHS 分類 | WarningH312 (87%): Harmful in contact with skin [Warning Acute toxicity, dermal]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (87%) |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | DI3040000 |
| 輸送番号（UN） | 3276 |
| 税関コード | 29269090 |
| 危険文句（R） | 20/21/22-36/37/38 |
| 化審法 | (3)-1781 |
| 危険表示 | Xn,Xi |
| 安全措置（S） | 26-37/39-36 |
| 危険等級 | IRRITANTAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 毒劇物取締法 | 劇物 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
2-Chloro-5-nitrobenzonitrile was used in online detection of rat glutathione S-transferase P1-specific inhibitors by high-resolution screening technology.
一般的な説明
2-Chloro-5-nitrobenzonitrile effectively conjugates with rat glutathione S-transferase (GST) isoenzymes and is an alternative model substrate in GST-research.