5-クロロ-1H-インダゾール

1H-Indazole, 5-chloro-

HCID 69681

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 698-26-0
標準SMILES: Clc1ccc2[nH]ncc2c1
InChIKey: FVNCILPDWNBPLK-UHFFFAOYSA-N
分子式: C7H5ClN2
平均分子量: 152.58 g/mol
単同位体質量: 152.0141259

名称と識別子

優先名称: 1H-Indazole, 5-chloro-
IUPAC: 5-chloro-1H-indazole
現地名: 5-クロロ-1H-インダゾール
英語名: 5-Chloro (1H)indazole
分子式: C7H5ClN2
分子量: 152.58

名称と別名

5-Chloro-1H-indazole1H-Indazole, 5-chloro-5-ChloroindazoleEINECS 211-812-1NSC 78434BRN 00032605-23-06-00175 (Beilstein Handbook Reference)DTXSID70220091RefChem:79838DTXCID70142582211-812-1FVNCILPDWNBPLK-UHFFFAOYSA-N

名称をさらに表示

5-クロロ-1H-インダゾール5-chloro-1h-indazol5-chloro-3a,7a-dihydro-1H-indazole5-chloro-1H-indazole(SALTDATA: FREE)

698-26-0MFCD000227855-CHLORO INDAZOLE5-CHLORO (1H)INDAZOLECHEMBL2467465-chloro-2H-indazoleNSC78434A1EGB

データベース識別子

CAS: 698-26-0
PubChem CID: 69681
DTXSID: DTXSID70220091
ChEMBL: CHEMBL246746
EC Number: 211-812-1
Nikkaji: J41.009H

物性

構造計算による物性

XLogP: 2.8
極性表面積: 28.7 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 129

物理化学的性質

融点: 119 · 119-120 °C(Solv: water (7732-18-5))
沸点: 309.5 · 309.5±15.0 °C(Predicted)
比重(密度): 1.425 · 1.425±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 12.81 · 12.81±0.40(Predicted)
InChI: 1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
InChIKey: FVNCILPDWNBPLK-UHFFFAOYSA-N
SMILES: Clc1ccc2[nH]ncc2c1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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 2 reports by companies from 2 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.