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1,3,5-トリクロロベンゼン
1,3,5-トリクロロベンゼン · sym-トリクロロベンゼン · 1,3,5トリクロロベンゼン · 1,3,5-トリクロロベンゼン標準品 · 1・3・5-トリクロロベンゼン · 1,3,5‐トリクロロベンゼン · 1,3,5‐トリクロロベンゼン標準品 · 1,3,5-トリクロロベンゼン STANDARD
識別子と物理属性
| CAS No. | 108-70-3 |
|---|---|
| 分子式 | C6H3Cl3 |
| 平均分子量 | 181.4 g/mol |
| 単同位体質量 | 179.93003314 g/mol |
| SMILES | Clc1cc(Cl)cc(Cl)c1 |
| InChIKey | XKEFYDZQGKAQCN-UHFFFAOYSA-N |
| PubChem CID | 7950 |
| ChEMBL | CHEMBL44228 |
| ChEBI | CHEBI:49916 |
| EC No. | 203-608-6 |
| DTXSID | DTXSID8026195 |
| 現地名 | 1,3,5-トリクロロベンゼン |
化学・物理的性質
| XLogP | 4.2 |
|---|---|
| 極性表面積 | 0 |
| 水素結合供与体数 | 0 |
| 水素結合受容体数 | 0 |
| 回転可能結合数 | 0 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 63.3 |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| Solvents | Solvents -> Chlorinated Aromatics |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP（分配係数） | log Kow = 4.194.15 |
| 密度 | 1.456 g/cu cm at 20 °C (liquid)Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.01.4528 (estimate) |
| Viscosity | 0.841 mPa.s at 70 °C |
| Color/Form | NeedlesWhite crystalsLong needles |
| 溶解度 | less than 0.1 mg/mL at 67.1 °F (NTP, 1992)Soluble in chloroformSparingly sol in alcoholfreely sol in ether, benzene, petroleum ether, carbon disulfide, glacial acetic acidIn water, 6.01 mg/L at 25 °CSolubility in water, g/100ml at 25 °C: 0.0006ベンゼン、エーテル、石油エーテル (Weast, 1986)、氷酢酸、二硫化炭素、石油エーテル (Windholz et al., 1983) に可溶水に不溶。 |
| 引火点 | 224.6 °F (NTP, 1992)107 °C107 °C /closed cup/260 °F |
| 沸点 | 407.1 °F at 760 mmHg (NTP, 1992)208 °C1,3,5-Trichlorobenzene forms azeotropes with percentages of the following compounds yielding boiling points as listed: 50% camphor, bp 210.5 °C43% caproic acid, bp 204.0 °C60% m-Cresol, bp 200.5 °C40% p-Cresol, bp 200.2 °C35% N-Ethylaniline, bp 203.0 °CMethone (% NA), bp 209.5 °C95% Phenol, bp 181.3 °Cp-Toluidine (% NA), bp 199.0. /From table/208 °C(lit.) |
| Decomposition | The substance decomposes on burning producing toxic and corrosive fumes. |
| 融点 | 145 to 147 °F (NTP, 1992)62.8 °C63 °C |
| 蒸気圧 | 0.58 at 25 °C (quoted, Mackay et al., 1982) |
| 屈折率 | 1.5693 (estimate) |
| 貯蔵条件 | 0-6°C |
| 外観・状態 | 粉末または結晶 |
| 色 | オフホワイト |
| Merck | 14,9632 |
| BRN | 1635233 |
| ヘンリー定数 | 1.83, 2.04, 2.64, 4.49, and 5.24 at 2.0, 6.0, 10.0, 18.0, and 25.0 °C, respectively (EPICS-SPME, Dewulf et al., 1999) |
| 安定性 | 安定。酸、強力な酸化剤と相容れない。 |
| InChI | 1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H |
| InChIKey | XKEFYDZQGKAQCN-UHFFFAOYSA-N |
| SMILES | Clc1cc(Cl)cc(Cl)c1 |
| LogP（分配係数） | 4.190 |
| CAS データベース | 108-70-3(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzene, 1,3,5-trichloro-(108-70-3) |
| EPAの化学物質情報 | 1,3,5-Trichlorobenzene (108-70-3) |
化学的特性
white to beige crystalline powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 7.8% (4 of 51) of reports.WarningH302 (88.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H401: Toxic to aquatic life [Hazardous to the aquatic environment, acute hazard] |
|---|---|
| 規制情報 | Chemical: Benzene, 1,3,5-trichloro-Hazard Traits - BioaccumulationEnvironmental PersistenceBenzene, 1,3,5-trichloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1,3,5-trichloro- 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)TP - indicates a substance that is the subject of a proposed TSCA section 4 test rule.Status: Active Update: 22-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34071Benzene, 1,3,5-trichloro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 火災危険 | This chemical is combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. |
| 火災の可能性 | Moderate when exposed to heat or flame. |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound include skin, eye and mucous membrane irritationand hair loss. |
| 有害性の概要 | Danger of cutaneous absorption[MAK] A skin, eye, and respiratory tract irritant[ICSC] Causes liver and kidney changes in high-dose animal studies: [HSDB] An irritant[MSDSonline] |
| 反応性グループ | Aryl Halides |
| Special Reports |
用途
用途
染料?顔料中間体
説明
Trichlorobenzenes (TCBs) are synthetic chemicals that occur in three different isomeric forms. The three chlorinated cyclic aromatic isomers are 1,2,3-trichlorobenzene (1,2,3-TCB), 1,2,4-trichlorobenzene (1,2,4-TCB), and 1,3,5-trichlorobenzene (1,3,5-TCB). 1,2,4-TCB is one of the 188 chemicals designated as a hazardous air pollutant under the Clean Air Act.
使用
1,3,5-Trichlorobenzene is used for someof these applications plus as a termite preparation and insecticide. These compounds are found as unintended by-products of the manufacture of the mono- and dichlorobenzenes.
一般的な説明
White to off-white crystals.
製法・合成法
純化方法
Recrystallise it from dry *benzene or toluene. [Beilstein 5 IV 666.]