p-(p-トリフルオロメチルフェノキシ)フェノール

p-(4-(Trifluoromethyl)phenoxy)phenol

HCID 170230

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 39634-42-9
標準SMILES: Oc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
InChIKey: FJFSSESWAFPCSU-UHFFFAOYSA-N
分子式: C13H9F3O2
平均分子量: 254.2 g/mol
単同位体質量: 254.05546401

名称と識別子

優先名称: p-(4-(Trifluoromethyl)phenoxy)phenol
IUPAC: 4-[4-(trifluoromethyl)phenoxy]phenol
現地名: p-(p-トリフルオロメチルフェノキシ)フェノール
英語名: 4-[(4-Trifluoromethyl)phenoxy]phenol
分子式: C13H9F3O2
分子量: 254.2

名称と別名

4-[4-(Trifluoromethyl)phenoxy]phenol4-(4-(trifluoromethyl)phenoxy)phenolPhenol, 4-[4-(trifluoromethyl)phenoxy]-p-(4-(Trifluoromethyl)phenoxy)phenolEINECS 254-549-8Phenol, 4-(4-(trifluoromethyl)phenoxy)-P-[4-(trifluoromethyl)phenoxy]phenolRefChem:857930254-549-839634-42-94-[(4-Trifluoromethyl)Phenoxy]PhenolMFCD00192527

名称をさらに表示

p-(p-トリフルオロメチルフェノキシ)フェノール4-[4-(トリフルオロメチル)フェノキシ]フェノール4-[(4-トリフルオロメチル)フェノキシ]フェノール4-(4-(Trifluoromethyl)LABOTEST-BB LT00453427p-(p-Trifluoromethylphenoxy)phenol4-[4-(trifluoromethyl)phenoxy]-pheno4-(4-(TRIFLUOROMETHYL)PHENOXY)-PHENOL, 9 8%

C13H9F3O2SCHEMBL1765673SCHEMBL8684058CHEMBL4279352DTXSID60681914-(4-trifluoromethylPhenoxy)phenol4-(4-trifluoromethylPhenoxy)-phenolSBB057834

データベース識別子

CAS: 39634-42-9
PubChem CID: 170230
DTXSID: DTXSID6068191
ChEMBL: CHEMBL4279352
EC Number: 254-549-8
Nikkaji: J32.009I

物性

構造計算による物性

XLogP: 4.3
極性表面積: 29.5 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 18
形式電荷: 0
複雑度: 251

物理化学的性質

融点: 49 · 49-54 °C(lit.)
沸点: 319.4 · 319.4±42.0 °C(Predicted)
比重(密度): 1.324 · 1.324±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 9.82 · 9.82±0.15(Predicted)
外見: solid
BRN: 2055876 · 2055876
InChI: 1S/C13H9F3O2/c14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12/h1-8,17H
InChIKey: FJFSSESWAFPCSU-UHFFFAOYSA-N
SMILES: Oc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1
EPAの化学物質情報: 4 · Phenol, 4-[4-(trifluoromethyl)phenoxy]- (39634-42-9)

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 39 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.