化工社化工社 化学情報印刷レポート · 研究参考用
4-クロロ-3-ニトロベンゾニトリル
4-クロロ-3-ニトロベンゾニトリル · 3-ニトロ-4-クロロベンゾニトリル · 2-ニトロ-4-シアノフェニルクロリド · ４クロロ３ニトロベンゾニトリル · LABOTEST-BB LT00160147 · 4-chlor-3-nitrobenzonitril · 2-chloro-5-cyanonitrobenzene · 4-CHLORO-3-NITROBENZONITRILE
識別子と物理属性
| CAS No. | 939-80-0 |
|---|---|
| 分子式 | C7H3ClN2O2 |
| 平均分子量 | 182.56 g/mol |
| 単同位体質量 | 181.988305 g/mol |
| SMILES | N#Cc1ccc(Cl)c([N+](=O)[O-])c1 |
| InChIKey | XBLPHYSLHRGMNW-UHFFFAOYSA-N |
| PubChem CID | 13655 |
| ChEMBL | CHEMBL54162 |
| EC No. | 213-364-2 |
| DTXSID | DTXSID50239868 |
| 現地名 | 4-クロロ-3-ニトロベンゾニトリル |
化学・物理的性質
| XLogP | 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 | 98-100 °C (lit.) |
| 沸点 | 284.8±25.0 °C(Predicted) |
| 密度 | 1.6133 (rough estimate) |
| 屈折率 | 1.5557 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| 溶解度 | Slightly soluble in water |
| 外観・状態 | powder to crystal |
| 色 | White to Light yellow to Green |
| BRN | 1639111 |
| InChI | InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H |
| InChIKey | XBLPHYSLHRGMNW-UHFFFAOYSA-N |
| SMILES | C(#N)C1=CC=C(Cl)C([N+]([O-])=O)=C1 |
| CAS データベース | 939-80-0(CAS DataBase Reference) |
化学的特性
light yellow crystalline powder
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 規制情報 | Status: Active Update: 12-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26415 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.9%) |
| 水環境危害等級（WGK） | 2 |
| RTECS 番号 | DI3050000 |
| 税関コード | 29269090 |
| 危険文句（R） | 36/37/38-20/21/22 |
| 化審法 | (3)-1781 |
| 危険表示 | Xi,Xn |
| 安全措置（S） | 26-36-36/37 |
| 毒劇物取締法 | 劇物 |
| 危険等級 | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
4-Chloro-3-nitrobenzonitrile may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl.
一般的な説明
FT-IR and μ-Raman spectra of 4-chloro-3-nitrobenzonitrile have been recorded in the range of 400-4000cm-1 and 100-4000cm-1, respectively. It has been prepred from the reaction of 4-chloro-3-nitrobenzamide and phosphorus oxychloride. Crystal structure of 4-chloro-3-nitrobenzonitrile has been reported. Molecules of 4-chloro-3-nitrobenzonitrile are linked by weak intermolecular C-H…O and C-H…N hydrogen bonds.