3,5-ジクロロフェニルボロン酸

3,5-ジクロロフェニルボロン酸 · 3,5-ジクロロフェニルボロン酸塩化物 · 3,5-ジクロロベンゼンボロン酸 · AKOS BRN-0088 · RARECHEM AH PB 0088 · 3,5-Dichlorophenylbo · 3,5-Dichlophenylboronic acid · 3,5-dichloeophenylboronicacid

https://huagongshe.com/ja/chemical/2734331

識別子と物理属性

CAS No.	67492-50-6
分子式	C6H5BCl2O2
平均分子量	190.82 g/mol
単同位体質量	189.975965 g/mol
SMILES	OB(O)c1cc(Cl)cc(Cl)c1
InChIKey	DKYRKAIKWFHQHM-UHFFFAOYSA-N
PubChem CID	2734331
EC No.	628-675-2
DTXSID	DTXSID70370222
現地名	3,5-ジクロロフェニルボロン酸

化学・物理的性質

極性表面積	40.5
水素結合供与体数	2
水素結合受容体数	2
回転可能結合数	1
重原子数	11
形式電荷	0
複雑度	124
融点	315 °C
沸点	351.7±52.0 °C(Predicted)
密度	1.47±0.1 g/cm3(Predicted)
貯蔵条件	Keep in dark place,Sealed in dry,Room Temperature
溶解度	soluble in Methanol
外観・状態	powder to crystal
pKa（酸解離定数）	6.58±0.10(Predicted)
色	White to Almost white
BRN	7581091
InChI	1S/C6H5BCl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,10-11H
InChIKey	DKYRKAIKWFHQHM-UHFFFAOYSA-N
SMILES	OB(O)c1cc(Cl)cc(Cl)c1
CAS データベース	67492-50-6(CAS DataBase Reference)

化学的特性

white to off-white powder

安全性と法規制

GHS 分類	WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory 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 48 reports by companies from 8 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.
Hazard Classes and Categories	Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (97.9%)
水環境危害等級（WGK）	3
PRTR法	第一種指定化学物質
税関コード	29319090
危険文句（R）	36/37/38-22-19-11
危険表示	Xi,Xn,F
安全措置（S）	26-36-37/39-33-16
危険等級	IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3
貯蔵分類	11 - Combustible Solids

用途

有機合成原料。

使用

Reactant involved in:• ;Suzuki-Miyaura cross-coupling1,2• ;Trifluoromethylation3• ;Intramolecular aromatic carbenoid insertion of biaryldiazoacetates4• ;Cyanation for the synthesis of aromatic nitriles5• ;Lithiation of dihalophenyl dioxazaborocines for synthesis of functionalized dihalophenyl boronic acid6