(3-Carbamoylphenyl)boronic acid (HCID 2737814)

名称と識別子

優先名称: (3-Carbamoylphenyl)boronic acid
IUPAC: (3-carbamoylphenyl)boronic acid
現地名: 3-カルバモイルフェニルボロン酸
英語名: 3-Aminocarbonylphenylboronic acid
分子式: C7H8BNO3
分子量: 164.95

名称と別名

(3-carbamoylphenyl)boronic Acid3-carbamoylphenylboronic acidRefChem:400040626-786-03-Aminocarbonylphenylboronic acid351422-73-63-carbamoylbenzeneboronic acidbenzamide-3-boronic acidMFCD034119483-Aminocarbonyphenylboronic acid3-(aminocarbonyl)phenylboronic acidBoronic acid, [3-(aminocarbonyl)phenyl]-

名称をさらに表示

3-カルバモイルフェニルボロン酸3-カルバモイルベンゼンボロン酸3‐(アミノカルボニル)フェニルボロン酸3-アミノカルボニルフェニルボロン酸M-(アミノカルボニル)フェニルボロン酸ベンズアミド-3-ボロン酸3-AminocarbonyL(3-carbamoylphenyl)boronicaci3-(Aminocarbonyl)Phenylboronic3-CARBOXAMIDEPHENYLBORONIC ACID3-AMINOCARBONYLPENYLBORONIC ACIDN-(3-BROMOPHENYL)-2-(2,4,6-TRIC-

SCHEMBL5136(3-carbamoylphenyl)boronicAcid3-carbamoylphenyl boronic acid3-carbamoyl-phenyl boronic acidSCHEMBL300471813-Aminocarbonyiphenylboronic acid(3-carbamoyl phenyl)boronic acidDTXSID90372263

データベース識別子

CAS: 351422-73-6
PubChem CID: 2737814
DTXSID: DTXSID90372263
EC Number: 626-786-0
Nikkaji: J2.584.586B

物性

構造計算による物性

極性表面積: 83.6 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 221 · 221-226 °C
沸点: 408.1 · 408.1±47.0 °C(Predicted)
比重(密度): 1.32 · 1.32±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: soluble in Methanol
酸解離定数(Pka): 7.84 · 7.84±0.10(Predicted)
外見: 個体
色: ホワイトからオフホワイト
InChI: 1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10)
InChIKey: WDGWHKRJEBENCE-UHFFFAOYSA-N
SMILES: NC(=O)c1cccc(c1)B(O)O
CAS データベース: 351422 · 351422-73-6(CAS DataBase Reference)

化学的性質

化学的特性White to brown solid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Warning

H302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (17.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (17.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (15.7%): 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 51 reports by companies from 8 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 51 reports by companies.；There are 7 notifications provided by 50 of 51 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (92.2%)；Skin Irrit. 2 (17.6%)；Eye Irrit. 2A (17.6%)；STOT SE 3 (15.7%)

安全データ

wgk: 3
PRTR法: 第一種指定化学物質
hs_code: 29310095
risk_code: 22-36/37/38-20/21/22
hazard_code: Xi,Xn
hazard_note: Corrosive
safety_code: 26-36-24/25
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用Reactant involved in the synthesis of a variety of inhibitors including:• ;Orally active phosphodiesterase 10A inhibitors1• ;Pyrimidine derivatives as TpI2 kinase inhibitors2• ;Peptidomimetic inhibitors of STAT3 protein3Reactant involved in:• ;Oxidative cross-coupling with mercaptoacetylenes4• ;Trifluoromethylation via a Collidine trifluoromethylating agent5• ;Suzuki cross-coupling reactions6