Benzeneacetic acid, 4-(1-methylethoxy)-

HCID 799528CAS 55784-07-1

基本情報

標準SMILES: CC(C)Oc1ccc(CC(=O)O)cc1
InChIKey: VCZQMZKFNJPYBI-UHFFFAOYSA-N
分子式: C11H14O3
平均分子量: 194.23 g/mol
単同位体質量: 194.09429431

名称と識別子

優先名称: Benzeneacetic acid, 4-(1-methylethoxy)-
IUPAC: 2-(4-propan-2-yloxyphenyl)acetic acid
英語名: 4-(1-Methylethoxy)-benzeneacetic acid
分子式: C11H14O3
分子量: 194.23

名称と別名

55784-07-1Benzeneacetic acid, 4-(1-methylethoxy)-DTXSID00355406RefChem:324166DTXCID303064662-(4-Isopropoxyphenyl)acetic acid2-[4-(propan-2-yloxy)phenyl]acetic acid2-(4-propan-2-yloxyphenyl)acetic AcidMFCD010503964-(1-METHYLETHOXY)-BENZENEACETIC ACIDSCHEMBL9613172-(4-Isopropoxyphenyl)aceticacid

名称をさらに表示

UKRORGSYN-BB BBV-1060134-(1-METHYLETHOXY)-BENZENEACETIC

4-(isopropoxy)phenyl acetic acidVCZQMZKFNJPYBI-UHFFFAOYSA-NFCA78407AKOS000210678BS-52124SY159345{4-[(Propan-2-yl)oxy]phenyl}acetic acidCS-0235377

データベース識別子

CAS: 55784-07-1
PubChem CID: 799528
DTXSID: DTXSID00355406
EC Number: 154-564-9
Nikkaji: J450.796G

物性

構造計算による物性

XLogP: 2.2
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: 14
形式電荷: 0
複雑度: 181

物理化学的性質

融点: 87 °C · 87 °C
沸点: 324.4 · 324.4±17.0 °C(Predicted)
比重(密度): 1.114 · 1.114±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 4.55 · 4.55±0.10(Predicted)
InChI: InChI=1S/C11H14O3/c1-8(2)14-10-5-3-9(4-6-10)7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey: VCZQMZKFNJPYBI-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(OC(C)C)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

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