3-(4-ヨードフェニル)プロピオン酸

3-(4-Iodophenyl)propanoic acid

HCID 233238CAS 1643-29-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)CCc1ccc(I)cc1
InChIKey: SJMRZGIIQIWIFS-UHFFFAOYSA-N
分子式: C9H9IO2
平均分子量: 276.07 g/mol
単同位体質量: 275.96473

名称と識別子

優先名称: 3-(4-Iodophenyl)propanoic acid
IUPAC: 3-(4-iodophenyl)propanoic acid
現地名: 3-(4-ヨードフェニル)プロピオン酸
英語名: 3-(4-IODOPHENYL)PROPIONIC ACID
分子式: C9H9IO2
分子量: 276.07

名称と別名

3-(4-iodophenyl)propanoic acidDTXSID90283446RefChem:493163DTXCID70234597674-698-61643-29-43-(4-Iodophenyl)propionic acidbenzenepropanoic acid, 4-iodo-MFCD000175974-Iodo-benzenepropanoic acid4-Iodohydrocinnamic acidNSC31595

名称をさらに表示

3-(4-ヨードフェニル)プロピオン酸3-(4-Iodphenyl)propionsSre3-(4-Iodphenyl)propionicacid

3-(4-iodophenyl)propanoicacidorb3176125SCHEMBL10071603-(4'-iodophenyl)propanoic acidNSC-31595SBB052832AKOS009159241PS-7248

データベース識別子

CAS: 1643-29-4
PubChem CID: 233238
DTXSID: DTXSID90283446
EC Number: 674-698-6
Nikkaji: J468.272F

物性

構造計算による物性

XLogP: 2.5
極性表面積: 37.3 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: 3
重原子数: 12
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 140 · 140-142°C
沸点: 335.4 · 335.4±17.0 °C(Predicted)
比重(密度): 1.775 · 1.775±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 4.61 · 4.61±0.10(Predicted)
外見: solid
色: White to off-white
CAS データベース: 1643 · 1643-29-4(CAS DataBase Reference)

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 3 reports by companies from 3 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.