间三氟甲基苯酚 (HCID 7376)

名称与标识

首选名称: 3-(Trifluoromethyl)phenol
IUPAC: 3-(trifluoromethyl)phenol
中文名: 间三氟甲基苯酚
英文名: 3-Trifluoromethylphenol
分子式: C7H5F3O
分子量: 162.11

名称与别名

3-(Trifluoromethyl)phenol98-17-93-Trifluoromethylphenol3-Hydroxybenzotrifluoridem-HydroxybenzotrifluoridePhenol, 3-(trifluoromethyl)-NSC-9884R2R9N38UDYDTXSID7052658RefChem:496410DTXCID8031231202-645-5

展开更多名称

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-羟基三氟甲苯西那卡赛杂质343-(三氟甲基)苯酚META-HYDROXYBENZOTRIFLUORIDETIMTEC-BB SBB0083293-HydroxybenzotrifL3-Trifluoromethylphe,,-Trifluoro-m-cresolTravoprost Impurity 37Trovoprost impurity 17

alpha,alpha,alpha-Trifluoro-m-cresolm-(Trifluoromethyl)phenola,a,a-trifluoro-m-cresol5-TRIFLUOROMETHYLPHENOLm-trifluoromethylphenolMFCD00002299m-Cresol, .alpha.,.alpha.,.alpha.-trifluoro-NSC 9884

数据库标识

CAS: 98-17-9
PubChem CID: 7376
DTXSID: DTXSID7052658
ChEMBL: CHEMBL57877
ChEBI: CHEBI:195128
UNII: R2R9N38UDY
EC Number: 202-645-5
Nikkaji: J21.631C

性质

结构计算性质

XLogP: 3
极性表面积: 20.2 Å²
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

实验与物化性质

Ionization Efficiency · 6 条

Negative

2.71

10.5

Agilent 6495

Electrospray ionization

ammonia (10nM)

Collision Cross Section121.3 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7052658]

物理化学性质

熔点: 2 · −2-−1.8 °C(lit.)
沸点: 178 · 178-179 °C(lit.)
密度: 1.333 g/mL · 1.333 g/mL at 25 °C(lit.)
蒸气压: 0.56 mm · 0.56 mm Hg ( 40 °C)
折射率: 20 · n20/D 1.458(lit.)
闪点: 165 °F · 165 °F
储存条件: Inert atmosphere,Room Temperature
酸度系数(pKa): 8.68 · 8.68(at 25℃)
形态: Liquid
颜色: Clear yellow
水溶解性: insoluble
BRN: 2045663 · 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: 2.95 at · 2.95 at 25℃
CAS 数据库: 98 · 98-17-9(CAS DataBase Reference)
NIST化学物质信息: 3 · Phenol, 3-(trifluoromethyl)-(98-17-9)
EPA化学物质信息: 3 · 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

GHS Classification · 6 条

This chemical does not meet GHS hazard criteria for 0.8% (1 of 124) of reports.

Danger

H301 (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 exposure; Respiratory 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.

危害信息

Regulatory Information · 2 条

Chemical: Phenol, 3-(trifluoromethyl)-

Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566

Hazard Classes and CategoriesAcute 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%)

法规信息

Regulatory Information · 2 条

Chemical: Phenol, 3-(trifluoromethyl)-

Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566

安全数据

wgk: 3
tsca: TSCA listed
RTECS号: GP3510000
hazard_note: Irritant
危险等级: 8
存储类别: 10 - Combustible liquids
安全说明: 26-39-45-36/37/39
海关编码: 29081990
危险品标志: Xi,T
危险性类别: Eye Irrit. 2Skin Irrit. 2STOT SE 3
危险类别码: 37/38-41-34-24/25-36/37/38

化学与工业

用途与制造

General Manufacturing InformationPhenol, 3-(trifluoromethyl)-: ACTIVE

应用领域

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

上下游产品信息

下游产品

4-三氟甲基水杨酸 (+)-(3AR,4R,5R,6AS)-六氢-5-羟基-4-[(1E,3R)-3-羟基-4-(3-三氟甲基)苯氧基-1-丁烯基]-2H-环戊并[B]呋喃-2-酮 2-羟基对苯二甲酸 2-溴-3-羟基三氟甲苯 3-chloro-2-[3-(trifluoromethyl)phenoxy]pyridine

试剂价格

A12784 · 5g: 3-(三氟甲基)苯酚, 98+%3-(Trifluoromethyl)phenol, 98+% — 120元
16847 · 25ml: 间三氟甲基苯酚，98+%alpha,alpha,alpha-Trifluoro-m-cresol, 98+%, Thermo Scientific Chemicals — 416元