化工社化工社化学信息打印报告 · 仅供科研参考
间三氟甲基苯酚
三氟间甲酚 · 三氟甲基苯酚 · 间甲基三氟苯酚 · 间三氟甲苯苯酚 · 间三氟甲基苯酚 · 间羟基三氟甲苯 · 3-三氟甲基苯酚 · 3-羟基三氟甲苯
标识与物理属性
| CAS No. | 98-17-9 |
|---|---|
| 分子式 | C7H5F3O |
| 平均分子量 | 162.11 g/mol |
| 单同位素质量 | 162.02924926 g/mol |
| SMILES | Oc1cccc(C(F)(F)F)c1 |
| InChIKey | UGEJOEBBMPOJMT-UHFFFAOYSA-N |
| PubChem CID | 7376 |
| ChEMBL | CHEMBL57877 |
| ChEBI | CHEBI:195128 |
| EC No. | 202-645-5 |
| DTXSID | DTXSID7052658 |
| 中文名 | 间三氟甲基苯酚 |
化学与物理性质
| XLogP | 3 |
|---|---|
| 极性表面积 | 20.2 |
| 氢键供体 | 1 |
| 氢键受体 | 4 |
| 可旋转键 | 0 |
| 重原子 | 11 |
| 形式电荷 | 0 |
| 复杂度 | 132 |
| Ionization Efficiency | Negative2.7110.5Agilent 6495Electrospray ionizationammonia (10nM) |
| Collision Cross Section | 121.3 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID7052658] |
| 熔点 | −2-−1.8 °C(lit.) |
| 沸点 | 178-179 °C(lit.) |
| 密度 | 1.333 g/mL at 25 °C(lit.) |
| 蒸气压 | 0.56 mm Hg ( 40 °C) |
| 折射率 | n20/D 1.458(lit.) |
| 闪点 | 165 °F |
| 储存条件 | Inert atmosphere,Room Temperature |
| pKa（酸度系数） | 8.68(at 25℃) |
| 形态 | Liquid |
| 颜色 | Clear yellow |
| 溶解性 | insoluble |
| BRN | 2045663 |
| InChI | 1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H |
| InChIKey | UGEJOEBBMPOJMT-UHFFFAOYSA-N |
| SMILES | Oc1cccc(c1)C(F)(F)F |
| LogP（油水分配系数） | 2.95 at 25℃ |
| CAS 数据库 | 98-17-9(CAS DataBase Reference) |
| NIST化学物质信息 | Phenol, 3-(trifluoromethyl)-(98-17-9) |
| EPA化学物质信息 | 3-(Trifluoromethyl)phenol (98-17-9) |
化学性质
淡黄色油状液体，易溶于乙醇、苯、乙醚等有机溶剂，难溶于水，有刺激性。沸 点178～179℃，折光率1.4580，相对密度1.333，闪点73℃。
安全与法规
| GHS 分类 | This chemical does not meet GHS hazard criteria for 0.8% (1 of 124) of reports.DangerH301 (31.5%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (33.9%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (37.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]H314 (66.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (33.1%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (29%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (31.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (32.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]H412 (62.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, 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, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 124 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 1 of 124 reports by companies.There are 14 notifications provided by 123 of 124 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| 法规信息 | Chemical: Phenol, 3-(trifluoromethyl)-Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566 |
| Hazard Classes and Categories | Acute Tox. 3 (31.5%)Acute Tox. 4 (33.9%)Acute Tox. 4 (37.9%)Skin Corr. 1 (66.1%)Skin Irrit. 2 (33.1%)Eye Dam. 1 (29%)Eye Irrit. 2 (31.5%)STOT SE 3 (32.3%)Aquatic Chronic 3 (62.1%) |
| 水危害等级（WGK） | 3 |
| TSCA 清单状态 | TSCA listed |
| RTECS 号 | GP3510000 |
| hazard_note | Irritant |
| 危险类别 | 8Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| 储存类别 | 10 - Combustible liquids |
| 安全说明（S） | 26-39-45-36/37/39 |
| 海关编码 | 29081990 |
| 危险品标志 | Xi,T |
| 危险类别码（R） | 37/38-41-34-24/25-36/37/38 |
用途与应用
用途
间三氟甲基苯酚是一类非常重要的化工产品，用作农药、药物和染料中间体。
用途
用作农药、药物和染料中间体