3-N-(メタンスルホンアミド)フェニルボロン酸

3-Methylsulfonylaminophenylboronic acid

HCID 2773535

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 148355-75-3
標準SMILES: CS(=O)(=O)Nc1cccc(B(O)O)c1
InChIKey: XUIQQIRLFMCWLN-UHFFFAOYSA-N
分子式: C7H10BNO4S
平均分子量: 215.04 g/mol
単同位体質量: 215.0423592

名称と識別子

優先名称: 3-Methylsulfonylaminophenylboronic acid
IUPAC: [3-(methanesulfonamido)phenyl]boronic acid
現地名: 3-N-(メタンスルホンアミド)フェニルボロン酸
英語名: 3-(METHYLSULFONYLAMINO)PHENYLBORONIC ACID
分子式: C7H10BNO4S
分子量: 215.03

名称と別名

3-Methylsulfonylaminophenylboronic acidRefChem:504359813-766-3148355-75-33-(Methylsulfonylamino)phenylboronic acid3-(Methylsulfonamido)phenylboronic acid[3-(methanesulfonamido)phenyl]boronic acid3-Methanesulfonylaminophenylboronic acid(3-methanesulfonamidophenyl)boronic AcidMFCD02179478(3-(methylsulfonamido)phenyl)boronic acidBoronic acid, B-[3-[(methylsulfonyl)amino]phenyl]-

名称をさらに表示

3-N-(メタンスルホンアミド)フェニルボロン酸AKOS BRN-05833-(Mesylamino)phenylboronic acid3-(Methylsulfonylamino)phenylboronic aciN-3-METHANESULFONAMIDEPHENYLBORONIC ACID3-N-(METHANESULFONAMIDE)PHENYLBORONIC ACID3-(METHYLSULFONYL)AMINOBENZENEBORONIC ACID

3-(Methylsulphonylamino)benzeneboronic acid3-methanesulfonamidophenylboronic acidBoronic acid, [3-[(methylsulfonyl)amino]phenyl]-SCHEMBL173028DTXSID00378534XUIQQIRLFMCWLN-UHFFFAOYSA-NSTR09907(3-methanesulfonamidophenyl)boronic A

データベース識別子

CAS: 148355-75-3
PubChem CID: 2773535
DTXSID: DTXSID00378534
EC Number: 813-766-3
Nikkaji: J2.310.482B

物性

構造計算による物性

極性表面積: 95 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 274

物理化学的性質

融点: 90 · 90-96°C
沸点: 433.7 · 433.7±55.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
酸解離定数(Pka): 7.76 · 7.76±0.10(Predicted)
外見: solid
色: Beige
InChI: 1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h2-5,9-11H,1H3
InChIKey: XUIQQIRLFMCWLN-UHFFFAOYSA-N
SMILES: CS(=O)(=O)Nc1cccc(c1)B(O)O
CAS データベース: 148355 · 148355-75-3(CAS DataBase Reference)

化学的性質

化学的特性Grey powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

安全データ

wgk: WGK 3
hs_code: 29163990
risk_code: 36/37/38-36-22
hazard_code: Xi,Xn
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-24/25
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

用途有機合成原料。

使用Benzeneboronic acid mediates the ortho specific alpha hydroxyalkylation of phenols by aldehydes. The chemical itself can be used as a template for Diels-Alder reaction by forming linkage with a hydroxy diene and a hydroxy dieneophile.