4-(トリフルオロメトキシ)フェニル酢酸

2-[4-(Trifluoromethoxy)phenyl]acetic acid

HCID 2777319

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 4315-07-5
標準SMILES: O=C(O)Cc1ccc(OC(F)(F)F)cc1
InChIKey: ZMTIBXQPXBUWPQ-UHFFFAOYSA-N
分子式: C9H7F3O3
平均分子量: 220.14 g/mol
単同位体質量: 220.03472874

概要

2-[4-(Trifluoromethoxy)phenyl]acetic acid is an aromatic ether.

名称と識別子

優先名称: 2-[4-(Trifluoromethoxy)phenyl]acetic acid
IUPAC: 2-[4-(trifluoromethoxy)phenyl]acetic acid
現地名: 4-(トリフルオロメトキシ)フェニル酢酸
英語名: 4-(Trifluoromethoxy)phenylacetic acid
分子式: C9H7F3O3
分子量: 220.15

名称と別名

2-[4-(trifluoromethoxy)phenyl]acetic acid2-(4-(trifluoromethoxy)phenyl)acetic acidRefChem:456590624-749-34-(Trifluoromethoxy)phenylacetic acid4315-07-5MFCD00061239Maybridge3_006163[4-(trifluoromethoxy)phenyl]acetic acid4-trifluoromethoxyphenylacetic acidDTXSID60380471BBL013267

名称をさらに表示

4-(トリフルオロメトキシ)フェニル酢酸4‐(トリフルオロメトキシ)フェニル酢酸RARECHEM AL BO 05154-(Trifluoromethoxy)benzeneacetic acid4-(Trifluoromethoxy)phenylaceticacid98%4-(TRIFLUOROMETHOXY)PHENYLACETIC ACID, 94-(Trifluoromethoxy)phenylacetic acid 98%Benzeneacetic acid, 4-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]ethanoic acid4-(TRIFLUOROMETHOXY)PHENYLACETIC ACID, 98% MIN.

CCG-461544-(trifluoromethoxy)-phenylacetic acidPS-7875(4-(trifluoromethoxy)phenyl)acetic acidIDI1_017550T3664EN300-42093BRD-K63699978-001-02-2

データベース識別子

CAS: 4315-07-5
PubChem CID: 2777319
DTXSID: DTXSID60380471
ChEBI: CHEBI:195143
EC Number: 624-749-3

物性

構造計算による物性

XLogP: 2.6
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: 6
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 219

物理化学的性質

融点: 85 · 85-88 °C(lit.)
沸点: 260.6 · 260.6±35.0 °C(Predicted)
比重(密度): 1.399 · 1.399±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 4.1 · 4.10±0.10(Predicted)
色: White to Almost white
BRN: 2695336 · 2695336
InChI: InChI=1S/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey: ZMTIBXQPXBUWPQ-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(OC(F)(F)F)C=C1
CAS データベース: 4315 · 4315-07-5(CAS DataBase Reference)

化学的性質

化学的特性White powder

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)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.