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テトラクロロフタル酸無水物
テトラクロロフタル酸無水物 · テトラクロロ-1,2-ベンゼンジカルボン酸無水物 · テトラクロロイソベンゾフラン-1,3-ジオン · 無水テトラクロロフタル酸 · ニアガタル · 3,4,5,6-テトラクロロフタル酸無水物 · 4,5,6,7-テトラクロロイソベンゾフラン-1,3-ジオン · 4,5,6,7-テトラクロロ-1,3-イソベンゾフランジオン
識別子と物理属性
| CAS No. | 117-08-8 |
|---|---|
| 分子式 | C8Cl4O3 |
| 平均分子量 | 285.9 g/mol |
| 単同位体質量 | 283.860155 g/mol |
| SMILES | O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21 |
| InChIKey | AUHHYELHRWCWEZ-UHFFFAOYSA-N |
| PubChem CID | 8326 |
| ChEMBL | CHEMBL1567912 |
| ChEBI | CHEBI:59097 |
| EC No. | 204-171-4 |
| DTXSID | DTXSID7026102 |
| 現地名 | テトラクロロフタル酸無水物 |
化学・物理的性質
| XLogP | 3.8 |
|---|---|
| 極性表面積 | 43.4 |
| 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 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 291 |
| 臭い | ODORLESS |
| 密度 | 1.49 at 527 °F (NTP, 1992) - Denser than waterwill sink |
| Color/Form | PRISMS, NEEDLES FROM SUBLIMATIONWHITE, FREE-FLOWING POWDER |
| 溶解度 | less than 1 mg/mL at 70 °F (NTP, 1992)SLIGHTLY SOLUBLE IN ETHERSLIGHTLY SOL IN WATERSolubility in water, g/100ml at 20 °C: 0.4クロロホルム(微熱)、DMSO(微熱)、メタノール(微熱)0.8mg/L(21℃) |
| 引火点 | 362 °C c.c.362°C |
| 沸点 | 700 °F at 760 mmHg (sublimes) (NTP, 1992)371 °CSUBLIMES @ BOILING POINTDECOMP IN HOT WATER371 °C(lit.) |
| 融点 | 491 to 494 °F (NTP, 1992)255-256.5 °C255 °C253-257 °C(lit.) |
| Physical Description | Tetrachlorophthalic anhydride appears as odorless needle-like crystals or white powder. (NTP, 1992)Dry PowderWhite odorless solid[Hawley] Light gray crystalline solid[Aldrich MSDS] |
| Kovats Retention Index | 2029 |
| Collision Cross Section | 158.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7026102] |
| Other Experimental Properties | NONHYGROSCOPIC |
| 蒸気圧 | 0.16 mm Hg ( 145 °C) |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | フレーク |
| pKa（酸解離定数） | 3.01[at 20 ℃] |
| 色 | ホワイトからオフホワイト |
| BRN | 211560 |
| ヘンリー定数 | 5.2×100 mol/(m3Pa) at 25℃, Zhang et al. (2010) |
| 安定性 | 安定。水と反応する。可燃性。強力な酸化剤とは相容れない。空気と湿気に敏感。 |
| InChI | 1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11 |
| InChIKey | AUHHYELHRWCWEZ-UHFFFAOYSA-N |
| SMILES | Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl |
| LogP（分配係数） | 3.2 at 25℃ |
| CAS データベース | 117-08-8(CAS DataBase Reference) |
| NISTの化学物質情報 | 1,3-Isobenzofurandione, 4,5,6,7-tetrachloro-(117-08-8) |
| EPAの化学物質情報 | Tetrachlorophthalic anhydride (117-08-8) |
化学的特性
white needle-like crystals or powder
安全性と法規制
| GHS 分類 | DangerH317: May cause an allergic skin reaction [Warning Sensitization, Skin]H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P233, P260, P261, P264+P265, P271, P272, P273, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P391, P403, and P501 (click each P-code to see the statement) |
|---|---|
| 規制情報 | Chemical: 1,3-Isobenzofurandione, 4,5,6,7-tetrachloro-Hazard Traits - Respiratory ToxicityAuthoritative List - CECBP - Priority ChemicalsEC Annex VI Resp. Sens. - Cat. 1Report - if used as a fragrance or flavor ingredient1,3-Isobenzofurandione, 4,5,6,7-tetrachloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Isobenzofurandione, 4,5,6,7-tetrachloro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 10-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21523Status: Active Update: 23-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11730Status: Active Update: 05-01-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/1179Tetrachlorophthalic anhydride: Does not have an individual approval but may be used under an appropriate group standard |
| 輸送ラベル（DOT） | Class 9 |
| 火災危険 | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this chemical may include irritation of the skin, eyes and respiratory tractcoughing, sneezing, and dermatitis. Symptoms of chronic exposure may include bronchitis, inflammation of the respiratory tract, and bloody nasal discharge. |
用途
用途
樹脂用難燃剤、ポリエステル?顔料原料
使用
Tetrachlorophthalic Anhydride is used in the synthesis of nucleoside analogues with a specific structure as apoptosis inducing active compounds. Also used in the synthesis of carbonic anhydrase inhbitors. Chlorinated Reactive Flame Retardant Intermediate
一般的な説明
Odorless needle-like crystals or white powder.
製法・合成法
純化方法
Crystallise the anhydride from chloroform or *benzene, then sublime it in a vacuum. [Beilstein 17/11 V 260.]