化工社化工社 化学情報印刷レポート · 研究参考用
クロロトリアニセン
1-クロロ-1,2,2-トリス(4-メトキシフェニル)エテン · 1,1',1''-(1-クロロ-1,2,2-エテントリイル)トリス[4-メトキシベンゼン] · クロロトリアニセン · クロロトリアニセン‐D9 · 1-[1-クロロ-2,2-ビス(4-メトキシフェニル)エテニル]-4-メトキシベンゼン · 1,1′,1′′-(1-クロロ-1,2,2-エテントリイル)トリス[4-メトキシベンゼン] · クロロトリアニセン-d９ · Chlorotrianisene (1 g)
識別子と物理属性
| CAS No. | 569-57-3 |
|---|---|
| 分子式 | C23H21ClO3 |
| 平均分子量 | 380.9 g/mol |
| 単同位体質量 | 380.11792221 g/mol |
| SMILES | COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 |
| InChIKey | BFPSDSIWYFKGBC-UHFFFAOYSA-N |
| PubChem CID | 11289 |
| ChEMBL | CHEMBL1200761 |
| ChEBI | CHEBI:3641 |
| EC No. | 209-318-6 |
| DTXSID | DTXSID1021299 |
| 現地名 | クロロトリアニセン |
化学・物理的性質
| XLogP | 6.4 |
|---|---|
| 極性表面積 | 27.7 |
| 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 | 6 |
| 重原子数 | 27 |
| 形式電荷 | 0 |
| 複雑度 | 442 |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| LogP（分配係数） | 6.4 |
| 臭い | ODORLESS |
| Color/Form | CRYSTALS FROM METHANOLSMALL WHITE CRYSTALS, OR AS CRYSTALLINE POWDEREXHIBITS POLYMORPHISM |
| 溶解度 | less than 0.1 mg/mL at 66 °F (NTP, 1992)PRACTICALLY INSOL IN WATERSOL IN ALCOHOL 0.28 G/100 MLIN ETHER 3.6 G/100 MLSOL IN GLACIAL ACETIC ACID, CARBON TETRACHLORIDE, VEGETABLE OILS1 G SOL IN 360 ML OF METHANOL, 7 ML ACETONE, 2.5 ML BENZENE, IN ABOUT 1.5 ML CHLOROFORMPRACTICALLY INSOL IN 2,2,4-TRIMETHYLPENTANE1.99e-04 g/Linsoluble in H2Oinsoluble in EtOH≥16.1 mg/mL in DMSO |
| Human Drugs | FDA approved drugs -> Active ingredient |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 融点 | 237 to 241 °F (NTP, 1992)113-114114-116 °C115 °C114-116° |
| Physical Description | Small white crystals or white powder. Softens at 226 °F. Odorless. (NTP, 1992)Solid |
| Stability/Shelf Life | STABLE IN AIR |
| Other Experimental Properties | SOFTENS AT 108 °CONE FORM MELTING @ ABOUT 116 °C & OTHER @ ABOUT 118 °C |
| 沸点 | 496.07°C (rough estimate) |
| 密度 | 1.1010 (rough estimate) |
| 屈折率 | 1.4585 (estimate) |
| 貯蔵条件 | Inert atmosphere,Store in freezer, under -20°C |
| 外観・状態 | solid |
| 色 | Off-white to light yellow |
| 由来生物 | rabbit |
| EPAの化学物質情報 | Chlorotrianisene (569-57-3) |
安全性と法規制
| 規制情報 | Hazard Traits - Carcinogenicity |
|---|---|
| その他の安全情報 | IMAP assessments - Benzene, 1,1',1''-(1-chloro-1-ethenyl-2-ylidene)tris[4-methoxy-: Environment tier I assessment |
| 火災危険 | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| 健康有害性 | SYMPTOMS: When ingested, this compound can cause headache, nausea, vomiting, gynecomastia and sometimes vaginal bleeding. |
| 反応性グループ | Ethers |
| Reactivity Profile | CHLOROTRIANISENE may react vigorously with strong oxidizing agents. Can react exothermically with reducing agents (such as alkali metals and hydrides) to release gaseous hydrogen. May react exothermically with both acids and bases. Various catalysts (such as acids) or initiators can cause very exothermic addition polymerization reactions. |
| Air and Water Reactions | Sensitive to prolonged exposure to air and light. Insoluble in water. |
| 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: If a spill of this chemical occurs, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with acetone and transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone to pick up any remaining material. Seal your contaminated clothing and the absorbent paper in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with acetone 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. |
| Personal Protective Equipment (PPE) |
用途
使用
Chlorotrianisene USP (TACE) is used to treat Androgen dependent carcinoma of the prostate.
一般的な説明
Small white crystals or white powder. Softens at 226°F. Odorless.