3-ニトロフェニルボロン酸

3-Nitrophenylboronic Acid

HCID 1677CAS 13331-27-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cccc(B(O)O)c1
InChIKey: ZNRGSYUVFVNSAW-UHFFFAOYSA-N
分子式: C6H6BNO4
平均分子量: 166.93 g/mol
単同位体質量: 167.03898807

名称と識別子

優先名称: 3-Nitrophenylboronic Acid
IUPAC: (3-nitrophenyl)boronic acid
現地名: 3-ニトロフェニルボロン酸
英語名: 3-Nitrophenylboronic acid
分子式: C6H6BNO4
分子量: 166.93

名称と別名

3-nitrophenylboronic acid13331-27-6(3-nitrophenyl)boronic acid3-Nitrobenzeneboronic acidBoronic acid, (3-nitrophenyl)-m-Nitrobenzeneboronic acidBoronic acid, B-(3-nitrophenyl)-JLC765W4PNNSC-59739NSC-401539Meta-nitrobenzeneboronic acidDTXSID2065416

名称をさらに表示

3-ニトロフェニルボロン酸3-ニトロフェニルボロン酸、インド3-ニトロベンゼンボロン酸3‐ニトロフェニルボロン酸M-ニトロフェニルボロン酸NSC 59739NSC 401539AKOS BRN-0128WLN: WNR CBQQRARECHEM AH PB 01403-Nitrophenylboronic3-Borononitrobenzene3-NITROPHENYLBORIC ACIDm-nitrobenzeneboronicacid

RefChem:504482DTXCID0034144603-734-5m-Nitrophenylboronic acidBenzeneboronic acid, m-nitro-3-Nitrophenyl boronic acidMFCD00007193CHEMBL20945

データベース識別子

CAS: 13331-27-6
PubChem CID: 1677
DTXSID: DTXSID2065416
ChEMBL: CHEMBL20945
UNII: JLC765W4PN
EC Number: 603-734-5
Nikkaji: J54.865K

物性

構造計算による物性

極性表面積: 86.3 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 169

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

物理化学的性質

融点: 284 · 284-285 °C (dec.) (lit.)
沸点: 363.3 · 363.3±44.0 °C(Predicted)
比重(密度): 1.4 · 1.40±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: soluble in Ethanol,Methanol,Ether
外見: 粉
酸解離定数(Pka): 6.93 · 6.93±0.10(Predicted)
色: 薄黄色～淡褐色
水溶解度: 熱湯に溶ける
BRN: 2938638 · 2938638
InChI: InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H
InChIKey: ZNRGSYUVFVNSAW-UHFFFAOYSA-N
SMILES: B(C1=CC=CC([N+]([O-])=O)=C1)(O)O
CAS データベース: 13331 · 13331-27-6(CAS DataBase Reference)
EPAの化学物質情報: Boronic acid, (3-nitrophenyl)- (13331-27-6)

化学的性質

化学的特性White to light yellow crystal powde

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationBoronic acid, (3-nitrophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: CY8980000
PRTR法: 第一種指定化学物質
hs_code: 29310095
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Harmful
safety_code: 26-37/39-36
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationBoronic acid, B-(3-nitrophenyl)-: INACTIVE

応用分野

用途有機合成原料。

使用3-Nitrophenylboronic Acid is a general reagent the preparation of carbon coated copper nanoparticles and nanowires for usage in Suzuki cross coupling reactions. Also it has been used in the synthesis of oxygenated cabazoles.

上流・下流製品情報

下流製品

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