2-クロロ-5-ニトロフェニルボロン酸

(2-Chloro-5-nitrophenyl)boronic acid

HCID 24901770

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 867333-29-7
標準SMILES: O=[N+]([O-])c1ccc(Cl)c(B(O)O)c1
InChIKey: KNFHCUNPMBSLRK-UHFFFAOYSA-N
分子式: C6H5BClNO4
平均分子量: 201.37 g/mol
単同位体質量: 201.0000155

名称と識別子

優先名称: (2-Chloro-5-nitrophenyl)boronic acid
IUPAC: (2-chloro-5-nitrophenyl)boronic acid
現地名: 2-クロロ-5-ニトロフェニルボロン酸
英語名: 2-Chloro-5-nitrophenylboronic acid
分子式: C6H5BClNO4
分子量: 201.37

名称と別名

867333-29-7(2-chloro-5-nitrophenyl)boronic acidDTXSID00647878RefChem:205909DTXCID905986282-CHLORO-5-NITROPHENYLBORONIC ACID2-Chloro-5-nitrobenzeneboronic acid2-Chloro-5-Nitrobenzeneboronic Acid 97MFCD030953232-chloro-5-nitro phenyl boronic acidAKOS015849911CS-W003030

名称をさらに表示

2-クロロ-5-ニトロフェニルボロン酸3-chloro -5-nitrobenzeneboric acidoro-5-NitrophenyL3-Borono-4-chloronitrobenzene2-Chloro-5-nitorphenylboronic acid2-Chloro-5-nitrophenylboronic acid ,97%2-Chloro-5-nitrobenzeneboronic acid 97%Boronic acid, B-(2-chloro-5-nitrophenyl)-Boronicacid, (2-chloro-5-nitrophenyl)- (9CI)

SY022543(2-chloro-5-nitro-phenyl)boronic acidAM804438Vismodegib Impurity 17A841820DTXSID00647SCHEMBL1528929SCHEMBL29957526

データベース識別子

CAS: 867333-29-7
PubChem CID: 24901770
DTXSID: DTXSID00647878
EC Number: 688-065-7

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: 13
形式電荷: 0
複雑度: 198

物理化学的性質

融点: 236 · 236-238
沸点: 392.9 · 392.9±52.0 °C(Predicted)
比重(密度): 1.54 · 1.54±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): 6.63 · 6.63±0.58(Predicted)
InChI: InChI=1S/C6H5BClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3,10-11H
InChIKey: KNFHCUNPMBSLRK-UHFFFAOYSA-N
SMILES: B(C1=CC([N+]([O-])=O)=CC=C1Cl)(O)O
CAS データベース: 867333 · 867333-29-7

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory 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 4 reports by companies from 1 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.