化工社化工社 化学情報印刷レポート · 研究参考用
3-クロロフェノール
3-クロロフェノール · m-クロロフェノール · 3-Cl-フェノール · 3-クロロフェノル · 3クロロフェノール · 3-クロロフェノール標準品 · ｍクロロフェノル · 3‐クロロフェノール標準品
識別子と物理属性
| CAS No. | 108-43-0 |
|---|---|
| 分子式 | C6H5ClO |
| 平均分子量 | 128.55 g/mol |
| 単同位体質量 | 128.00289246 g/mol |
| SMILES | Oc1cccc(Cl)c1 |
| InChIKey | HORNXRXVQWOLPJ-UHFFFAOYSA-N |
| PubChem CID | 7933 |
| ChEMBL | CHEMBL41172 |
| ChEBI | CHEBI:38855 |
| EC No. | 203-582-6 |
| DTXSID | DTXSID4024800 |
| 現地名 | 3-クロロフェノール |
化学・物理的性質
| XLogP | 2.5 |
|---|---|
| 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 | 8 |
| 形式電荷 | 0 |
| 複雑度 | 74.9 |
| 物質分類 | Other Classes -> ChlorophenolsCorrosives |
| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP（分配係数） | log Kow = 2.52.47/2.52 |
| 臭い | Odor similar to phenolStrong medicinal odor独特のフェノールのような臭い |
| 味 | Strong medicinal taste |
| 密度 | 1.245 at 113 °F (NTP, 1992) - Denser than waterwill sink1.245 at 45 °CRelative density (water = 1): 1.2451.245 @ 45°C1.218 g/mL at 25 °C (lit.) |
| Viscosity | 11.55 cP at 25 °C |
| Color/Form | NeedlesWhite crystals |
| 溶解度 | 10 to 50 mg/mL at 59 °F (NTP, 1992)Slightly sol in chloroformsoluble in ethanol and ethervery sol in benzeneSoluble in caustic alkaliIn water, 2.60X10+4 mg/L at 20 °CSolubility in water, g/100ml at 20 °C: 2.6エタノール、エーテルに可溶。27.7g/L(20℃) |
| 引火点 | greater than 233.6 °F (NTP, 1992)Flash point > 112 °C>112 °C (closed cup)>230 °F |
| 沸点 | 417 °F at 760 mmHg (NTP, 1992)214 °C214 °C (lit.) |
| 融点 | 31-34 °C (lit.) |
| 蒸気圧 | 1 hPa (44 °C) |
| 屈折率 | n20/D 1.563(lit.) |
| 貯蔵条件 | Store below +30°C. |
| pKa（酸解離定数） | 8.85(at 25℃) |
| 外観・状態 | 融解後の液体 |
| 色 | 澄んだ黄色から茶色がかった |
| pH | 3.5 (27.7g/l, H2O, 20℃) |
| Merck | 14,2154 |
| BRN | 1634401 |
| ヘンリー定数 | 7.2×100 mol/(m3Pa) at 25℃, Chao et al. (2017) |
| 安定性 | 安定。可燃性。酸塩化物、酸化剤、酸無水物とは混和しません。空気中で変色する。 |
| InChI | 1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H |
| InChIKey | HORNXRXVQWOLPJ-UHFFFAOYSA-N |
| SMILES | Oc1cccc(Cl)c1 |
| CAS データベース | 108-43-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Phenol, 3-chloro-(108-43-0) |
| EPAの化学物質情報 | m-Chlorophenol (108-43-0) |
化学的特性
White to light yellow crystal.
安全性と法規制
| GHS 分類 | WarningH302: Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, and P501 (click each P-code to see the statement)H302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| 規制情報 | Chemical: Phenol, 3-chloro-3-Chlorophenol: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 輸送ラベル（DOT） | Poison |
| 火災危険 | This chemical 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 include irritation, burns and corrosion of the eyes, skin, mucous membranes and upper respiratory tract. It may also cause restlessness, increase in rate of respiration, motor weakness, tremors, clonic convulsions, dyspnea, coma and death. |
| 有害性の概要 | A skin, eye, and respiratory tract irritant[ICSC] Adverse effects are similar to those of phenol[HSDB] A corrosive substance that can cause injury to the skin, eyes, mucous membranes, and upper respiratory tractMay cause convulsions[CAMEO] See Phenol. See CHLOROPHENOLS.The major hazards encountered in the use and handling of 3-chlorophenol stem from its toxicologic properties. Toxic by all routes (ie, ingestion, inhalation, dermal absorption), exposure to this white crystalline substance may occur from its use as a chemical intermediate. Effects from exposure can include burns to the skin and eyes, weakness, headache, dizziness, shock, and death from cardiac or pulmonary failure. Contact with 3-chlorophenol should be protected against by wearing a self-contained breathing apparatus, and chemical protective clothing specifically recommended by the shipper or producer. However, if contact does occur, immediately flush affected skin or eyes with running water for at least 15 minutes, and remove and isolate contaminated clothing. While 3-chlorophenol does not ignite easily, it can burn, producing irritating and poisonous gases. For small fires involving 3-chlorophenol, extinguish with dry chemical, CO2, Halon, water spray, or standard foam. Runoff from fire control water may give off poisonous gases, and should be controlled by diking, as necessary. 3-Chlorophenol may be shipped via air, rail, road, or water in containers bearing the label, "Keep away from food." Small spills of 3-chlorophenol may be taken up with sand or other noncombustible absorbent and placed into containers for later disposal. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance. |
用途
用途
有機合成原料。
用途
医薬?農薬中間体、接着剤溶剤、耐熱性樹脂原料
使用
3-Chlorophenol is a halophenol with antifungal activity. 3-Chlorophenol is commonly used as a building block in the preparation of variety of biologically active compounds. Studies suggest that 3-Chlo rophenol can be used in the regeneration of vegetal activated carbons.
一般的な説明
White crystals with an odor of phenol. Sinks in and slowly dissolves in water.
製法・合成法
純化方法
It could not be obtained solid by crystallisation from pet ether. It is best purified by distillation under reduced pressure. [Beilstein 6 IV 810.]