化工社化工社 化学情報印刷レポート · 研究参考用
2-ニトロベンジルクロリド
2-ニトロベンジルクロリド · 1-ニトロ-2-(クロロメチル)ベンゼン · 1-(クロロメチル)-2-ニトロベンゼン · α-クロロ-2-ニトロトルエン · 1-クロロメチル-2-ニトロベンゼン · o-ニトロベンジルクロリド · α-クロロ-o-ニトロトルエン · ω-クロロ-o-ニトロトルエン
識別子と物理属性
| CAS No. | 612-23-7 |
|---|---|
| 分子式 | C7H6ClNO2 |
| 平均分子量 | 171.58 g/mol |
| 単同位体質量 | 171.00870611 g/mol |
| SMILES | O=[N+]([O-])c1ccccc1CCl |
| InChIKey | BXCBUWKTXLWPSB-UHFFFAOYSA-N |
| PubChem CID | 11921 |
| ChEMBL | CHEMBL175193 |
| EC No. | 210-300-5 |
| DTXSID | DTXSID9025744 |
| 現地名 | 2-ニトロベンジルクロリド |
化学・物理的性質
| XLogP | 2.5 |
|---|---|
| 極性表面積 | 45.8 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 2 |
| 回転可能結合数 | 1 |
| 重原子数 | 11 |
| 形式電荷 | 0 |
| 複雑度 | 146 |
| 物質分類 | Nitrogen Compounds -> Nitros, Aromatic |
| SpringerMaterials Properties | Density |
| 密度 | 1.5557 (NTP, 1992) - Denser than waterwill sink1,556 g/cm3 |
| 溶解度 | Insoluble (NTP, 1992)エタノール: 可溶98%アセトン、アルコールベンゼン、エーテル、エタノールに可溶(98%)。水に溶けません。 |
| 引火点 | greater than 235 °F (NTP, 1992)Flash point > 235 °F>230 °F |
| 融点 | 122 to 126 °F (NTP, 1992)46-48 °C (lit.) |
| Physical Description | O-nitrobenzyl chloride appears as pale yellow crystals. Insoluble in water. Is thermally unstable.Pale yellow crystals[CAMEO] |
| 沸点 | 127-133 °C/10 mmHg (lit.) |
| 屈折率 | 1.5557 (estimate) |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 結晶、結晶性粉末またはチャンク |
| 色 | 黄色から黄褐色 |
| BRN | 388396 |
| 安定性 | 安定。塩基、湿気、アルコール、酸化剤、アミンとは混和しません。鋼を腐食します。 |
| InChI | 1S/C7H6ClNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2 |
| InChIKey | BXCBUWKTXLWPSB-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccccc1CCl |
| CAS データベース | 612-23-7(CAS DataBase Reference) |
| EPAの化学物質情報 | o-Nitrobenzyl chloride (612-23-7) |
化学的特性
liquid
安全性と法規制
| GHS 分類 | DangerH314 (97.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P203, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P363, 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. |
|---|---|
| 輸送ラベル（DOT） | Corrosive |
| 火災危険 | This compound is combustible. (NTP, 1992) |
| 健康有害性 | ACUTE/CHRONIC HAZARDS: Toxic. Lachrymator. Causes irritation on contact. Hazardous decomposition products. Mutagen. (NTP, 1992) |
| 有害性の概要 | ToxicLachrymatorMutagen[CAMEO] CorrosiveCauses burnsInhalation can cause chemical pneumonitis[MSDSonline] |
| 反応性グループ | Halogenated Organic Compounds |
| Reactivity Profile | A halogenated aromatic nitro compound. Aromatic nitro compounds range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. The aromatic nitro compounds may explode in the presence of a base such as sodium hydroxide or potassium hydroxide even in the presence of water or organic solvents. The explosive tendencies of aromatic nitro compounds are increased by the presence of multiple nitro groups. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Skin Corr. 1B (97.9%) |
| 消火 | This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992) |
| 応急処置 | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| 非火災時の漏出対応 | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Isolation and Evacuation | Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]: |
| Personal Protective Equipment (PPE) | MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves. |
| 有害作用 | Dermatotoxin - Skin burns. |
| F | 19-21 |
| 水環境危害等級（WGK） | 3 |
| RTECS 番号 | XS9092000 |
| 輸送番号（UN） | UN 3261 8/PG 2 |
| 税関コード | 29049090 |
| 危険文句（R） | 34-36 |
| 化審法 | (3)-449 |
| 危険表示 | C |
| 安全措置（S） | 26-36/37/39-45-27 |
| 危険等級 | 8Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 包装等級 | II |
| 貯蔵分類 | 11 - Combustible Solids |
用途
使用
2-Nitrobenzyl chloride has been used to introduce the photo labile 2-nitrobenzyl protecting group for the phenolic OH group of tyrosine. It is used as a pharmaceutical intermediate.
一般的な説明
Pale yellow crystals. Insoluble in water. Is thermally unstable.