4-T-ブチルフェノキシ酢酸

2-(4-Tert-butylphenoxy)acetic acid

HCID 15718CAS 1798-04-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)c1ccc(OCC(=O)O)cc1
InChIKey: FBIGAJNVRFKBJL-UHFFFAOYSA-N
分子式: C12H16O3
平均分子量: 208.25 g/mol
単同位体質量: 208.10994437

概要

(4-tert-Butyl-phenoxy)-acetic acid is a monocarboxylic acid.

名称と識別子

優先名称: 2-(4-Tert-butylphenoxy)acetic acid
IUPAC: 2-(4-tert-butylphenoxy)acetic acid
現地名: 4-T-ブチルフェノキシ酢酸
英語名: 4-tert-Butylphenoxyacetic acid
分子式: C12H16O3
分子量: 208.25

名称と別名

2-(4-tert-butylphenoxy)acetic acidRefChem:458354681-568-21798-04-54-TERT-BUTYLPHENOXYACETIC ACID(4-Tert-butylphenoxy)acetic acid2-(4-(tert-Butyl)phenoxy)acetic acid(4-tert-Butyl-phenoxy)-acetic acid(p-tert-Butylphenoxy)acetic acidAcetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]-MFCD00021758Acetic acid, [4-(1,1-dimethylethyl)phenoxy]-

名称をさらに表示

4-T-ブチルフェノキシ酢酸(4-TERT.-BUTYLPHENOXY)-ESSIGSÄURE2-(4-tert-ブチルフェノキシ)酢酸(4-tert-ブチルフェノキシ)酢酸4-(tert-ブチル)フェノキシ酢酸4-tert-ブチルフェノキシ酢酸NSC 8481TAC acidAKOS B006491AKOS BBB/265ART-CHEM-BB B006491LABOTEST-BB LT01143377P-(TERT-BUTYL)PHENOXYACETIC ACID

p-tert-Butylphenoxyacetic acidp-t-butylphenoxyacetic acid2-[4-(tert-butyl)phenoxy]acetic acidMLS0007378952-[4-(1,1-Dimethylethyl)phenoxy]acetic acidSMR0000713024-t-butylphenoxyacetic acidCambridge id 6771050

データベース識別子

CAS: 1798-04-5
PubChem CID: 15718
DTXSID: DTXSID50170863
ChEMBL: CHEMBL435539
ChEBI: CHEBI:186680
EC Number: 681-568-2
Nikkaji: J460.752J

物性

構造計算による物性

XLogP: 3.2
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: 15
形式電荷: 0
複雑度: 209

物理化学的性質

融点: 96 °C · 96 °C(lit.)
沸点: 325.4 · 325.4±25.0 °C(Predicted)
比重(密度): 1.088 · 1.088±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
溶解性: 難溶性 (0.56 g/L) (25°C), Calc.
酸解離定数(Pka): 3.22 · 3.22±0.10(Predicted)
BRN: 2368208 · 2368208
InChI: InChI=1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey: FBIGAJNVRFKBJL-UHFFFAOYSA-N
SMILES: C(O)(=O)COC1=CC=C(C(C)(C)C)C=C1
CAS データベース: 1798 · 1798-04-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.8%): 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)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.