化工社化工社 化学情報印刷レポート · 研究参考用
2,3,6-トリクロロフェノール
2,3,6-トリクロロフェノール · 2,3,6-トリクロロフェノール標準品 · 2,3,6‐トリクロロフェノール標準品 · 2,3,6-トリクロロフェノール STANDARD · 2,3,6-トリクロロフェノール Standard, 1000 µg/mL in MeOH · 2.3.6-Trichlor · 2,3,6-TRICHLOROPHENOL · 2,3,6-trichloro-pheno
識別子と物理属性
| CAS No. | 933-75-5 |
|---|---|
| 分子式 | C6H3Cl3O |
| 平均分子量 | 197.4 g/mol |
| 単同位体質量 | 195.92494776 g/mol |
| SMILES | Oc1c(Cl)ccc(Cl)c1Cl |
| InChIKey | XGCHAIDDPMFRLJ-UHFFFAOYSA-N |
| PubChem CID | 13618 |
| ChEMBL | CHEMBL1458681 |
| EC No. | 213-271-7 |
| DTXSID | DTXSID5026209 |
| 現地名 | 2,3,6-トリクロロフェノール |
化学・物理的性質
| XLogP | 3.8 |
|---|---|
| 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 | 10 |
| 形式電荷 | 0 |
| 複雑度 | 120 |
| 物質分類 | Other Classes -> Chlorophenols |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP（分配係数） | log Kow= 3.773.8 |
| 味 | Taste threshold: 0.5 ug/l /From table/ |
| Color/Form | NEEDLES FROM DILUTE ALCOHOL, PETROLEUM ETHERColorless needles |
| 溶解度 | less than 1 mg/mL at 70 °F (NTP, 1992)SOLUBLE IN ETHANOL, ETHER, BENZENE, ACETIC ACID, PETROLEUM ETHERSLIGHTLY SOLUBLE IN WATERSolubility in water: noneメタノール: 0.1 g/mL、透明591mg/L(25℃) |
| 引火点 | 174 °F (NTP, 1992)78 °C79 °C c.c. |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 沸点 | 487 °F at 760 mmHg (NTP, 1992)272 °C253 °C @760 [mm Hg]88 °C (0.4 mmHg) |
| Decomposition | When heated to decomp it emits toxic fumes of /hydrogen chloride/. |
| 融点 | 131 to 135 °F (NTP, 1992)58 °C101 °C53-55 °C(lit.) |
| 蒸気密度 | Relative vapor density (air = 1): 6.8 |
| 密度 | 1.5 g/cm3 |
| 屈折率 | 1.5300 (estimate) |
| 貯蔵条件 | Sealed in dry,Room Temperature |
| pKa（酸解離定数） | 6.06±0.15(Predicted) |
| 色 | ペットエーテルからの無色の針 |
| BRN | 1867596 |
| ヘンリー定数 | 4.3×101 mol/(m3Pa) at 25℃, HSDB (2015) |
| 安定性 | 安定性可燃性。強酸化剤、酸無水物、酸塩化物とは相容れない。吸湿性があります。 |
| InChI | InChI=1S/C6H3Cl3O/c7-3-1-2-4(8)6(10)5(3)9/h1-2,10H |
| InChIKey | XGCHAIDDPMFRLJ-UHFFFAOYSA-N |
| SMILES | C1(O)=C(Cl)C=CC(Cl)=C1Cl |
| CAS データベース | 933-75-5(CAS DataBase Reference) |
| EPAの化学物質情報 | 2,3,6-Trichlorophenol (933-75-5) |
化学的特性
off-white, light tan to purple crystals
安全性と法規制
| GHS 分類 | This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.WarningH302 (95.5%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 規制情報 | T - indicates a substance that is the subject of a final TSCA section 4 test rule.Phenol, 2,3,6-trichloro-: 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 combustible. (NTP, 1992)Combustible. Gives off irritating or toxic fumes (or gases) in a fire. Above 79 °C explosive vapour/air mixtures may be formed. |
| 火災の可能性 | Non-combustible. /Trichlorophenol/ |
| 健康有害性 | SYMPTOMS: Symptoms of exposure to this compound include painless blanching or erythema, vomiting, collapse, coma, profuse sweating, intense thirst, nausea, diarrhea, cyanosis, hyperactivity, stupor, blood pressure fall, hyperpnea, abdominal pain, hemolysis, convulsions and pulmonary edema followed by pneumonia. Other symptoms include irritation of the skin with redness and edema, eye irritation, corneal injury and iritis. The dusts cause irritation of the nose and pharynx. Exposure can cause irritation of the mucous membranes and respiratory tract, severe destruction of tissue (due to intensity and duration of exposure) and burns. Symptoms of exposure to a related compound include softening and whitening of the skin followed by development of painful burns, headache, dizziness, rapid and difficult breathing and weakness. Ingestion of a related compound causes severe burns and internal damage. Chronic exposure causes digestive disturbances, nervous disorders, skin eruptions, dermatitis, liver damage and kidney damage. |
| 有害性の概要 | A skin, eye, and respiratory tract irritantMay cause hyperthermia and convulsions after ingestion |
用途
一般的な説明
Colorless needles or purple crystalline solid. Taste threshold concentration: 0.0005 mg/L. Odor threshold concentration (detection): 0.3 mg.