4-エトキシフェニル酢酸

Benzeneacetic acid, 4-ethoxy-

HCID 78631CAS 4919-33-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOc1ccc(CC(=O)O)cc1
InChIKey: ZVVWZNFSMIFGEP-UHFFFAOYSA-N
分子式: C10H12O3
平均分子量: 180.2 g/mol
単同位体質量: 180.07864424

名称と識別子

優先名称: Benzeneacetic acid, 4-ethoxy-
IUPAC: 2-(4-ethoxyphenyl)acetic acid
現地名: 4-エトキシフェニル酢酸
英語名: 4-ETHOXYPHENYLACETIC ACID
分子式: C10H12O3
分子量: 180.2

名称と別名

4-Ethoxyphenylacetic acidBenzeneacetic acid, 4-ethoxy-Pinstatic acidEINECS 225-545-3DTXSID6063648RefChem:562867DTXCID5040673225-545-34919-33-92-(4-ethoxyphenyl)acetic acid(4-ethoxyphenyl)acetic acidp-Ethoxyphenylacetic acid

名称をさらに表示

4-エトキシフェニル酢酸4‐エトキシフェニル酢酸4-エトキシベンゼン酢酸2-(4-エトキシフェニル)酢酸ASISCHEM D13368VITAS-BB TBB000370RARECHEM AL BO 0341P-ETHOXY-A-TOLUIC ACID4-ethoxy-benzeneaceticaci2-(4-ethoxyphenyl)acetate

MFCD000043462-(4-Ethoxyphenyl)ethanoic Acidpara-Ethoxyphenylacetic acidYI6MJV8YN5HCREnamine_0048284-Ethoxybenzeneacetic acip-ethoxyphenyl acetic acid

データベース識別子

CAS: 4919-33-9
PubChem CID: 78631
DTXSID: DTXSID6063648
UNII: MJV8YN5HCR
EC Number: 225-545-3
Nikkaji: J5.200K

物性

構造計算による物性

XLogP: 1.9
極性表面積: 46.5 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: 4
重原子数: 13
形式電荷: 0
複雑度: 160

物理化学的性質

融点: 87 · 87-90 °C(lit.)
沸点: 318.5 · 318.5±17.0℃ (760 Torr)
比重(密度): 1.144 · 1.144±0.06 g/cm3 (20 ºC 760 Torr)
屈折率: 1.543 · 1.5430 (estimate)
闪点: 125.8 · 125.8±14.4℃
貯蔵温度: Sealed in dry,Room Temperature
外見: 結晶性粉末
酸解離定数(Pka): 4.46 · 4.46±0.10(Predicted)
色: 白からベージュ
BRN: 1103143 · 1103143
InChI: InChI=1S/C10H12O3/c1-2-13-9-5-3-8(4-6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey: ZVVWZNFSMIFGEP-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(OCC)C=C1
CAS データベース: 4919 · 4919-33-9(CAS DataBase Reference)
EPAの化学物質情報: 4 · Benzeneacetic acid, 4-ethoxy- (4919-33-9)

化学的性質

化学的特性white to beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (20%): 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 5 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.