2-クロロ-5-ピリミジンボロン酸

(2-Chloropyrimidin-5-yl)boronic acid

HCID 21747362

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1003845-06-4
標準SMILES: OB(O)c1cnc(Cl)nc1
InChIKey: YTCIHPTZKKWKKC-UHFFFAOYSA-N
分子式: C4H4BClN2O2
平均分子量: 158.35 g/mol
単同位体質量: 158.00543545

名称と識別子

優先名称: (2-Chloropyrimidin-5-yl)boronic acid
IUPAC: (2-chloropyrimidin-5-yl)boronic acid
現地名: 2-クロロ-5-ピリミジンボロン酸
英語名: 2-CHLOROPYRIMIDINE-5-BORONIC ACID
分子式: C4H4BClN2O2
分子量: 158.35

名称と別名

1003845-06-4(2-chloropyrimidin-5-yl)boronic acidDTXSID60617678RefChem:205956DTXCID40568432695-338-42-CHLOROPYRIMIDINE-5-BORONIC ACID2-Chloro-5-pyrimidineboronic acid2-chloropyrimidin-5-ylboronic acidMFCD08063113BORONIC ACID, B-(2-CHLORO-5-PYRIMIDINYL)-2-chloropyrimidin-5-ylboronicacid

名称をさらに表示

2-クロロ-5-ピリミジンボロン酸2-クロロピリミジン-5-ボロン酸ALKYL HYDROXIMIC ACID2-Chloropyrimidine-5-boro...2-Chloro-pyridineyl-5-boronic2-Chloropyrimidine-5-BoronicAci2-Chloropyrimidin-5-boronic acid4-Chloro-2-pyrimidine boronic acid2-Chloro-pyridineyl-5-boronic acid

AKOS006286935(2-chloropyrimidin-5-yl)-boronic acidPB14538SY002015FT-06473852-CHLORO-5-PYRIMSCHEMBL1427905YTCIHPTZKKWKKC-UHFFFAOYSA-N

データベース識別子

CAS: 1003845-06-4
PubChem CID: 21747362
DTXSID: DTXSID60617678
EC Number: 695-338-4
Nikkaji: J2.543.577J

物性

構造計算による物性

極性表面積: 66.2 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: 10
形式電荷: 0
複雑度: 107

物理化学的性質

沸点: 425.4 · 425.4±37.0 °C(Predicted)
比重(密度): 1.52 · 1.52±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 5.03 · 5.03±0.11(Predicted)
外見: 粉
色: 白い
InChI: InChI=1S/C4H4BClN2O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H
InChIKey: YTCIHPTZKKWKKC-UHFFFAOYSA-N
SMILES: B(C1=CN=C(Cl)N=C1)(O)O
CAS データベース: 1003845 · 1003845-06-4

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 4.8% (1 of 21) of reports.

Warning

H302 (90.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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 21 reports by companies from 4 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 (90.5%)

安全データ

hs_code: 2933599590

化学と産業

応用分野

使用2-Chloropyrimidine-5-boronic acid is a pyrimidine-boronic acid compound, mainly used as a raw material for organic synthesis or a reagent for chemical reactions.