2-クロロ-1H-インドール-3-カルボアルデヒド

2-chloro-1H-indole-3-carbaldehyde

HCID 314791

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 5059-30-3
標準SMILES: O=Cc1c(Cl)[nH]c2ccccc12
InChIKey: XYSSNBNFOBVMAU-UHFFFAOYSA-N
分子式: C9H6ClNO
平均分子量: 179.6 g/mol
単同位体質量: 179.0137915

名称と識別子

優先名称: 2-chloro-1H-indole-3-carbaldehyde
IUPAC: 2-chloro-1H-indole-3-carbaldehyde
現地名: 2-クロロ-1H-インドール-3-カルボアルデヒド
英語名: 2-Chloro-1H-indole-3-carbaldehyde
分子式: C9H6ClNO
分子量: 179.6

名称と別名

2-chloro-1H-indole-3-carbaldehydeDTXSID90310948RefChem:468534DTXCID90262074641-165-45059-30-32-Chloro-indole-3-carbaldehyde2-CHLOROINDOLE-3-CARBOXALDEHYDE2-chloroindole-3-carbaldehyde2-chloro-1h-indole-3-carboxaldehydeMFCD001116202-Chloro-3-formyl-1H-indole

名称をさらに表示

2-クロロ-1H-インドール-3-カルボアルデヒド2-クロロ-1H-インドール-3-カルブアルデヒド2-クロロ-1H-インドール-3-カルボキシアルデヒド2-Chloroindole-3-carboxaldehyde,97%2-Chloroindole-3-carboxaldehyde, 97%

1H-INDOLE-3-CARBOXALDEHYDE, 2-CHLORO-NSC2345222-chloro-3-formylindolSCHEMBL1093112RARECHEM AK ML 0105SCHEMBL299537092-chloroindole -3-carboxaldehydeXYSSNBNFOBVMAU-UHFFFAOYSA-N

データベース識別子

CAS: 5059-30-3
PubChem CID: 314791
DTXSID: DTXSID90310948
EC Number: 641-165-4
Nikkaji: J387.072C

物性

構造計算による物性

XLogP: 2.5
極性表面積: 32.9 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: 1
重原子数: 12
形式電荷: 0
複雑度: 185

物理化学的性質

融点: 212 ℃ · ca 212℃
沸点: 364.7 · 364.7±22.0 °C(Predicted)
比重(密度): 1.431 · 1.431±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 13.9 · 13.90±0.30(Predicted)
外見: solid
色: Yellow to brown
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C9H6ClNO/c10-9-7(5-12)6-3-1-2-4-8(6)11-9/h1-5,11H
InChIKey: XYSSNBNFOBVMAU-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(C=O)=C1Cl
CAS データベース: 5059 · 5059-30-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]；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, 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 4 reports by companies from 4 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (25%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2933998090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用It is used as pharmaceutical intermediates. It is used in the synthesis of indole phytoalexin cyclobrassinon. And also in unprecedented chemical structure and biomimetic synthesis of erucalexin, a phytoalexin from the wild crucifer Erucastrum gallicum.