(5-クロロ-2-チエニル)酢酸

2-(5-chlorothiophen-2-yl)acetic Acid

HCID 4426716

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 13669-19-7
標準SMILES: O=C(O)Cc1ccc(Cl)s1
InChIKey: QAHATWMAZYFBSC-UHFFFAOYSA-N
分子式: C6H5ClO2S
平均分子量: 176.62 g/mol
単同位体質量: 175.9698783

名称と識別子

優先名称: 2-(5-chlorothiophen-2-yl)acetic Acid
IUPAC: 2-(5-chlorothiophen-2-yl)acetic acid
現地名: (5-クロロ-2-チエニル)酢酸
英語名: 5-chloro-2-Thiopheneacetic acid
分子式: C6H5ClO2S
分子量: 176.62

名称と別名

13669-19-72-(5-chlorothiophen-2-yl)acetic AcidDTXSID00403173RefChem:252917DTXCID70354027853-757-1(5-chloro-2-thienyl)acetic acid2-Thiopheneacetic acid, 5-chloro-MFCD018598755-chloro-2-thiopheneacetic acid(5-chlorothiophen-2-yl)acetic acidF2145-0500

名称をさらに表示

(5-クロロ-2-チエニル)酢酸

5-chlorothiophene-2-acetic acidSCHEMBL192389orb3029671QAHATWMAZYFBSC-UHFFFAOYSA-N5-Chlorothiophen-2-yl-acetic acidSMSSF-0613649NAA669192-(5-chloro-2-thienyl)acetic acid

データベース識別子

CAS: 13669-19-7
PubChem CID: 4426716
DTXSID: DTXSID00403173
EC Number: 853-757-1

物性

構造計算による物性

XLogP: 2.1
極性表面積: 65.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 140

物理化学的性質

融点: 65.5 · 65.5-66 °C
沸点: 112 · 112-115 °C(Press: 0.5 Torr)
比重(密度): 1.492 · 1.492±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C, · -20°C, sealed storage, away from moisture
酸解離定数(Pka): 4.1 · 4.10±0.10(Predicted)
InChI: InChI=1S/C6H5ClO2S/c7-5-2-1-4(10-5)3-6(8)9/h1-2H,3H2,(H,8,9)
InChIKey: QAHATWMAZYFBSC-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)SC(Cl)=CC=1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.