4-ブロモ-1H-インドール-2-カルボン酸メチル

methyl 4-bromo-1H-indole-2-carboxylate

HCID 4714973

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 167479-13-2
標準SMILES: COC(=O)c1cc2c(Br)cccc2[nH]1
InChIKey: DTPOJMDJBBGYFK-UHFFFAOYSA-N
分子式: C10H8BrNO2
平均分子量: 254.08 g/mol
単同位体質量: 252.97384

名称と識別子

優先名称: methyl 4-bromo-1H-indole-2-carboxylate
IUPAC: methyl 4-bromo-1H-indole-2-carboxylate
現地名: 4-ブロモ-1H-インドール-2-カルボン酸メチル
英語名: 4-Bromoindole-2-carboxylic acid methyl ester
分子式: C10H8BrNO2
分子量: 254.08

名称と別名

methyl 4-bromo-1H-indole-2-carboxylate167479-13-2DTXSID60405799RefChem:355600DTXCID60356651816-384-54-bromoindole-2-carboxylic acid methyl esterMFCD049669564-bromo-1H-indole-2-carboxylic acid methyl estermethyl 4-bromoindole-2-carboxylate1H-Indole-2-carboxylic acid, 4-bromo-, methyl ester1H-Indole-2-carboxylicacid, 4-bromo-, methyl ester

名称をさらに表示

4-ブロモ-1H-インドール-2-カルボン酸メチルMethyl 4-bromo-1H-indole-2-carboxylate 98%methyl 4-bromo-1H-indole-2-carboxylate - [M83515]

SCHEMBL2205092DTPOJMDJBBGYFK-UHFFFAOYSA-Nmethyl 4-bromo-2-indolecarboxylateALBB-007604STK504657AKOS000123978methyl4-bromo-1H-indole-2-carboxylateAS-66280

データベース識別子

CAS: 167479-13-2
PubChem CID: 4714973
DTXSID: DTXSID60405799
EC Number: 816-384-5
Nikkaji: J2.696.400H

物性

構造計算による物性

XLogP: 3.1
極性表面積: 42.1 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 234

物理化学的性質

沸点: 386.2 · 386.2±22.0 °C(Predicted)
比重(密度): 1.629 · 1.629±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 14.04 · 14.04±0.30(Predicted)
外見: solid
色: Beige

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): 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 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.