3-溴-4-三氟甲基苯甲酸

3-Bromo-4-(trifluoromethyl)benzoic acid

HCID 22337570CAS 581813-17-4

子结构检索查找相似结构

基本信息

标准SMILES: O=C(O)c1ccc(C(F)(F)F)c(Br)c1
InChIKey: OWNPWXHFRGDHMC-UHFFFAOYSA-N
分子式: C8H4BrF3O2
平均分子量: 269.01 g/mol
单同位素质量: 267.93468

名称与标识

首选名称: 3-Bromo-4-(trifluoromethyl)benzoic acid
IUPAC: 3-bromo-4-(trifluoromethyl)benzoic acid
中文名: 3-溴-4-三氟甲基苯甲酸
英文名: 3-Bromo-4-(trifluoromethyl)benzoic acid
分子式: C8H4BrF3O2
分子量: 269.02

名称与别名

3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-4DTXSID40624946RefChem:277417DTXCID70575699807-063-0MFCD13185386Benzoic acid, 3-bromo-4-(trifluoromethyl)-3-Bromo-4-(trifluoromethyl)benzoicacidSCHEMBL18117243-BROMO-4-TRIFLUOROMETHYLBENZOIC ACIDCL8072

展开更多名称

3-溴-4-三氟甲基苯甲酸3-Bromo-4-(trifluoromethyl)benzoic acid 97%2-Bromo-4-carboxybenzotrifluoride, 3-Bromo-alpha,alpha,alpha-trifluoro-p-toluic acid

AKOS015919652BCP20942SCHEMBL296250813-bromo-4-trifluoromethyl-benzoic acidCS-W021859GS-3909AC-28584DA-24030

数据库标识

CAS: 581813-17-4
PubChem CID: 22337570
DTXSID: DTXSID40624946
EC Number: 807-063-0

性质

结构计算性质

XLogP: 3
极性表面积: 37.3 Å²
氢键供体: 1
氢键受体: 5
可旋转键: 1
重原子: 14
形式电荷: 0
复杂度: 229

物理化学性质

沸点: 292.8 · 292.8±40.0 °C(Predicted)
密度: 1.773 · 1.773±0.06 g/cm3(Predicted)
储存条件: Sealed in dry,Room Temperature
形态: fine crystalline powder
酸度系数(pKa): 3.3 · 3.30±0.10(Predicted)
颜色: Off white to faint lemon

安全与法规

GHS分类

GHS Classification · 5 条

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全数据

海关编码: 2916399090

化学与工业

上下游产品信息

上游原料

试剂价格

XW0258181317402 · 1G: 3-溴-4-三氟甲基苯甲酸 — 61元
XW0258181317401 · 250MG: 3-溴-4-三氟甲基苯甲酸 — 30元

供应商50 家

陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

关联笔记

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