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2,4-ジクロロベンズアルデヒド
2,4-ジクロロベンズアルデヒド · 2，4ジクロロベンズアルデヒド · 2,4‐ジクロロベンズアルデヒド · DICHLOROBENZALDEHYDE · 2,4-DCAD · AKOS BBS-00003196 · 2,4-Dichlorobenzalde · Miconazole Impurity 19
識別子と物理属性
| CAS No. | 874-42-0 |
|---|---|
| 分子式 | C7H4Cl2O |
| 平均分子量 | 175.01 g/mol |
| 単同位体質量 | 173.96392011 g/mol |
| SMILES | O=Cc1ccc(Cl)cc1Cl |
| InChIKey | YSFBEAASFUWWHU-UHFFFAOYSA-N |
| PubChem CID | 13404 |
| ChEMBL | CHEMBL1531235 |
| EC No. | 212-861-1 |
| DTXSID | DTXSID1022130 |
| 現地名 | 2,4-ジクロロベンズアルデヒド |
化学・物理的性質
| XLogP | 3 |
|---|---|
| 極性表面積 | 17.1 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 1 |
| 重原子数 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 127 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| 密度 | 1.33 at 212 °F (NTP, 1992) - Denser than waterwill sink1.3456 (rough estimate) |
| 溶解度 | less than 1 mg/mL at 75 °F (NTP, 1992)<0.1 g/100 mL で 24 ºC |
| 引火点 | 275 °F (NTP, 1992)135 °C |
| 沸点 | 451 °F at 760 mmHg (NTP, 1992)233 °C (lit.) |
| 融点 | 156 to 163 °F (NTP, 1992)64-69 °C (lit.) |
| Physical Description | 2,4-dichlorobenzaldehyde appears as white crystalline solid or off-white chunky solid with black specks and a pungent odor. Average shelf life 1 year in a closed container. (NTP, 1992) |
| 屈折率 | 1.5756 (estimate) |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 結晶性粉末、結晶および/またはチャンク |
| 色 | ライトイエローからベージュ |
| BRN | 471601 |
| InChI | 1S/C7H4Cl2O/c8-6-2-1-5(4-10)7(9)3-6/h1-4H |
| InChIKey | YSFBEAASFUWWHU-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccc(Cl)cc1Cl |
| CAS データベース | 874-42-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzaldehyde, 2,4-dichloro-(874-42-0) |
| EPAの化学物質情報 | Benzaldehyde, 2,4-dichloro- (874-42-0) |
化学的特性
light yellow to beige crystalline powder, crystals
安全性と法規制
| GHS 分類 | DangerH314 (96.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 79 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Chemical: Benzaldehyde, 2,4-dichloro-2,4-Dichlorobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard |
| 輸送ラベル（DOT） | Corrosive |
| 火災危険 | This compound is combustible. (NTP, 1992) |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this chemical are eye, skin and upper respiratory tract irritation. Other symptoms of exposure may include a burning sensation, shortness of breath, headache, laryngitis, nausea and vomiting. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis and pulmonary edema. |
| 反応性グループ | Aldehydes |
| Reactivity Profile | 2,4-DICHLOROBENZALDEHYDE is incompatible with iron, oxygen and oxygen-containing materials. It is also incompatible with strong oxidizers and strong bases. (NTP, 1992) |
| Air and Water Reactions | Sensitive to light. May also be sensitive to prolonged exposure to air and moisture. Insoluble in water. |
| Hazard Classes and Categories | Skin Corr. 1C (96.2%) |
| 消火 | Fires involving this material can be controlled with a dry chemical, carbon dioxide 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, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol 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 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated 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. |
| 水環境危害等級（WGK） | 2 |
| TSCA 収載状態 | TSCA listed |
| 輸送番号（UN） | UN 3261 8/PG 2 |
| 毒性 | LD50 orally in Rabbit: 3470 mg/kg |
| 税関コード | 29130000 |
| 危険文句（R） | 34-51/53-36/37/38 |
| 化審法 | (3)-3636 |
| 危険表示 | C,N,Xi |
| hazard_note | Corrosive |
| 安全措置（S） | 26-36/37/39-45-61-37/39 |
| 危険等級 | 8Aquatic Chronic 2Eye Dam. 1Skin Corr. 1B |
| 包装等級 | III |
| 自然発火温度 | 440 °C |
| 貯蔵分類 | 8A - Combustible corrosive hazardous materials |
用途
用途
有機合成原料。
使用
2,4-Dichlorobenzaldehyde is used in the synthesis of platelet aggregation inhibitors. Also used in the preparation of novel Schiff bases containing quinazolinone rings.
一般的な説明
White crystalline solid or off-white chunky solid with black specks and a pungent odor. Average shelf life 1 year in a closed container.
製法・合成法
純化方法
Crystallise the aldehyde from EtOH or ligroin. [Beilstein 7 IV 575.]