2,3-二氟苯硼酸 (HCID 2734333)

名称与标识

首选名称: (2,3-Difluorophenyl)boronic acid
IUPAC: (2,3-difluorophenyl)boronic acid
中文名: 2,3-二氟苯硼酸
英文名: 2,3-Difluorophenylboronic acid
分子式: C6H5BF2O2
分子量: 157.91

名称与别名

2,3-Difluorophenylboronic acid121219-16-7(2,3-difluorophenyl)boronic AcidDTXSID90370224RefChem:442137DTXCID80321260685-121-22,3-Difluorobenzeneboronic AcidMFCD018631702,3-Difluorophenylboronicacid(2,3-Difluorophenyl)BoranediolBoronic acid, (2,3-difluorophenyl)-

展开更多名称

2,3-二氟苯硼酸2.3-二氟苯硼陂2,3-二氟苯基硼酸2,3-二氟苯硼酸,98%2,3-二氟苯硼酸 25G2,3-二氟苯硼酸 (含不同量的酸酐)2,3-二氟苯硼酸 (含不同量的酸酐)2,3-二氟苯硼酸(含有数量不等的酸酐)2,3-二氟代苯硼酸(含有数量不等的酸酐)2,3-DiflRARECHEM AH PB 01662,3-DifluorophenylboDifluorophenylboronic aci2,3-difluorobenzorbic acid2,3-FLUOROBENZENE BORONIC ACID2,3-Dilfuorophenylboronic acid2,3-Difluorobenzeneboronicacid98%

difluorophenylboronic acidSCHEMBL43842,3 difluorophenyl boronic acid2,3-difluoro phenylboronic acid2,3-difluoro-phenylboronic acid2,3-difluorophenyl boronic acidSCHEMBL293990462,3-difluoro benzeneboronic acid

数据库标识

CAS: 121219-16-7
PubChem CID: 2734333
DTXSID: DTXSID90370224
EC Number: 601-759-6、685-121-2
Nikkaji: J720.576G

性质

结构计算性质

极性表面积: 40.5 Å²
氢键供体: 2
氢键受体: 4
可旋转键: 1
重原子: 11
形式电荷: 0
复杂度: 134

物理化学性质

熔点: 95 °C · 95 °C (dec.) (lit.)
沸点: 274.8 · 274.8±50.0 °C(Predicted)
密度: 1.35 · 1.35±0.1 g/cm3(Predicted)
储存条件: Keep in dark place,Sealed in dry,Room Temperature
溶解度: soluble in Methanol
酸度系数(pKa): 7.29 · 7.29±0.58(Predicted)
形态: Crystalline Powder
颜色: White to light beige
BRN: 6594341 · 6594341
InChI: InChI=1S/C6H5BF2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H
InChIKey: SZYXKFKWFYUOGZ-UHFFFAOYSA-N
SMILES: B(C1=CC=CC(F)=C1F)(O)O
CAS 数据库: 121219 · 121219-16-7(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 6 条

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 6 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 Categories · 2 条

Acute Tox. 4 (11.1%)；Skin Irrit. 2 (88.9%)；Eye Irrit. 2A (88.9%)；STOT SE 3 (77.8%)

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全数据

wgk: 3
危险等级: IRRITANT
存储类别: 11 - Combustible Solids
安全说明: 37/39-26-36/37
海关编码: 29163990
危险品标志: Xn,Xi
危险性类别: Acute Tox. 4 Oral
危险类别码: 36/37/38-22

化学与工业

制备方法 · 1 条

生产方法以硼酸三正丙酯和1,2-二氟苯为原料合成2,3-二氟苯硼酸的一般步骤如下：在配备有机械搅拌器、氮气进出口、压力平衡滴液漏斗及温度计的1L三口烧瓶中，加入1,2-二氟苯（40g，0.35mol）和无水四氢呋喃（400ml）。通入氮气置换反应体系内的空气，并在整个反应过程中维持氮气的微弱流动。使用干冰/丙酮浴将反应混合物冷却至-78℃，随后通过滴液漏斗缓慢滴加2.5mol/L正丁基锂的己烷溶液（140ml，0.35mol），控制反应温度不超过-70℃。正丁基锂溶液滴加完毕后，继续在-78℃下搅拌反应混合物2小时。随后，逐滴加入硼酸三正丙酯（66g，0.35mol），同样保持反应温度低于-70℃。硼酸三正丙酯加毕后，撤去冷却浴，使反应混合物自然升温至室温，同时持续搅拌。反应完成后，减压蒸馏除去溶剂，得到粘稠液体残留物。将残留物酸化，随后蒸发生成的丙醇。过滤收集析出的固体产物，用己烷洗涤，并通过水重结晶纯化，最终得到白色结晶状2,3-二氟苯硼酸47g，收率为理论值的85%。参考文献：[1] Patent: US2013/20532, 2013, A1. Location in patent: Paragraph 0042[2] Journal of Materials Chemistry C, 2014, vol. 2, # 5, p. 891 - 900

上下游产品信息

上游原料

四氢呋喃硼酸三异丙酯 1,2-二氟苯正丁基锂硼酸三丙酯正己烷

下游产品

2,3-二氟苯酚 4-(2,3-Difluorophenyl)phenol

试剂价格

D3523 · 5G: 2,3-二氟苯硼酸(含有数量不等的酸酐)2,3-Difluorophenylboronic Acid (contains varying amounts of Anhydride) — 80元
D3523 · 25G: 2,3-二氟苯硼酸(含有数量不等的酸酐)2,3-Difluorophenylboronic Acid (contains varying amounts of Anhydride) — 245元