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3,5-ジクロロフェノール
3,5-ジクロロフェノール · 3,5-ジクロロフェノ-ル · 3,5-ジクロロフェノール標準品 · ３，５ジクロロフェノル · 3,5‐ジクロロフェノール · 3,5‐ジクロロフェノール標準品 · 3,5-DCP · 3.5-Dichloroph
識別子と物理属性
| CAS No. | 591-35-5 |
|---|---|
| 分子式 | C6H4Cl2O |
| 平均分子量 | 163 g/mol |
| 単同位体質量 | 161.96392011 g/mol |
| SMILES | Oc1cc(Cl)cc(Cl)c1 |
| InChIKey | VPOMSPZBQMDLTM-UHFFFAOYSA-N |
| PubChem CID | 11571 |
| ChEMBL | CHEMBL314566 |
| ChEBI | CHEBI:88214 |
| EC No. | 209-714-9 |
| DTXSID | DTXSID2025006 |
| 現地名 | 3,5-ジクロロフェノール |
化学・物理的性質
| XLogP | 3.6 |
|---|---|
| 極性表面積 | 20.2 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 0 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 87.1 |
| 物質分類 | Other Classes -> Chlorophenols |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP（分配係数） | log Kow = 3.623.62-3.68 |
| 密度 | Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.01.3446 (rough estimate) |
| Color/Form | Prisms from petroleum ether |
| 溶解度 | less than 1 mg/mL at 68 °F (NTP, 1992)Very soluble in ethanol, ethyl ethersoluble in petroleum etherIn water, 5,380 mg/L at 25 °CSolubility in water, g/100ml at 25 °C: 0.54 (poor)Chloroform (Slightly), Ethyl Acetate (Slightly)水にわずかに溶ける。エタノール、エチルエーテル、石油エーテルによく溶ける。 |
| 沸点 | 451 °F at 760 mmHg (NTP, 1992)233 °Cat 100.9kPa: 233 °C233 °C (lit.) |
| Decomposition | When heated to decomposition it emits toxic vapors of /hydrogen chloride/. |
| 融点 | 154 °F (NTP, 1992)68 °C65-68 °C (lit.) |
| 蒸気密度 | Relative vapor density (air = 1): 5.6 |
| 蒸気圧 | 0.08 [mmHg]0.00842 mm Hg at 25 °CVapor pressure, Pa at 25 °C: 1 |
| Physical Description | Prisms (from petroleum ether) or pink crystals. (NTP, 1992)Colorless solid[ICSC] Yellowish solid[MSDSonline]COLOURLESS CRYSTALS WITH CHARACTERISTIC ODOUR. |
| 屈折率 | 1.4430 (estimate) |
| 引火点 | 233°C |
| 貯蔵条件 | room temp |
| pKa（酸解離定数） | pKa 8.48(H2O t=25 I=0.025) (Uncertain) |
| 外観・状態 | 結晶、結晶性粉末または結晶性塊 |
| 色 | 黄色から薄茶色 |
| BRN | 1906458 |
| ヘンリー定数 | 4.0×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 主な用途 | 農業環境 |
| InChI | 1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H |
| InChIKey | VPOMSPZBQMDLTM-UHFFFAOYSA-N |
| SMILES | Oc1cc(Cl)cc(Cl)c1 |
| CAS データベース | 591-35-5(CAS DataBase Reference) |
| NISTの化学物質情報 | Phenol, 3,5-dichloro-(591-35-5) |
| EPAの化学物質情報 | 3,5-Dichlorophenol (591-35-5) |
化学的特性
yellow to light brown crystals, crystalline powder
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 1.9% (1 of 54) of reports.DangerH302 (79.6%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 54 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | Phenol, 3,5-dichloro-: 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. |
| 輸送ラベル（DOT） | Poison |
| 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 compound may include irritation of the skin, eyes, mucous membranes and upper respiratory tract. Prolonged contact can cause damage to the eyes, severe irritation and burns. Exposure to this class of compounds may cause profuse sweating, intense thirst, abdominal pain, nausea, vomiting, diarrhea, cyanosis from methemoglobinemia, hyperactivity, stupor, blood pressure fall, hyperpnea, hemolysis, convulsions, collapse, coma and pulmonary edema followed by pneumonia. If death from respiratory failure is not immediate, jaundice and oliguria or anuria may occur. Other symptoms of exposure to this class of compounds may include headache, dizziness, rapid and difficult breathing, weakness, severe burns and internal damage. Chronic exposure may result in digestive disturbances, nervous disorders, skin eruptions and liver and kidney damage. Skin contact with this type of compound may result in softening and whitening of the skin, followed by the development of painful burns. Prolonged contact may lead to dermatitis. Local contact may also result in painless blanching or erythema and corrosion of the skin. Skin sensitivity reactions occur occasionally. |
| 有害性の概要 | A severe skin, eye, and respiratory tract irritantMay cause chloracne[ICSC] Adverse effects may include skin burns, methemoglobinemia, liver injury, kidney injury, and convulsions |
用途
用途
有機合成原料。
使用
3,5-Dichlorophenol is used as pharmaceutical intermediate.
一般的な説明
Prisms (from petroleum ether) or pink crystals.
製法・合成法
製造方法
Catalytic hydrodechlorination of polychlorophenols in organic or aqueous media with a palladium catalyst was used to obtain 3-chlorophenol and 3,5-dichlorophenol.
純化方法
Crystallise 3,5-dichlorophenol from pet ether/*benzene mixture and/or distil it. [Beilstein 6 IV 957.]