3,5-ビス(トリフルオロメチル)フェニル酢酸

3,5-Bis(trifluoromethyl)phenylacetic acid

HCID 123587CAS 85068-33-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PAWSKKHEEYTXSA-UHFFFAOYSA-N
分子式: C10H6F6O2
平均分子量: 272.14 g/mol
単同位体質量: 272.02719875

名称と識別子

優先名称: 3,5-Bis(trifluoromethyl)phenylacetic acid
IUPAC: 2-[3,5-bis(trifluoromethyl)phenyl]acetic acid
現地名: 3,5-ビス(トリフルオロメチル)フェニル酢酸
英語名: 3,5-Bis(trifluoromethyl)phenylacetic acid
分子式: C10H6F6O2
分子量: 272.14

名称と別名

3,5-Bis(trifluoromethyl)phenylacetic acid85068-33-3Benzeneacetic acid, 3,5-bis(trifluoromethyl)-3,5-bis(trifluoromethyl)benzeneacetic acidEINECS 285-295-6YW9DB76S84DTXSID10234137RefChem:91390DTXCID10156628285-295-62-[3,5-bis(trifluoromethyl)phenyl]acetic acid2-(3,5-bis(trifluoromethyl)phenyl)acetic acid

名称をさらに表示

3,5-ビス(トリフルオロメチル)フェニル酢酸3,5-ビス(トリフルオロメチル)ベンゼン酢酸3,5‐ビス(トリフルオロメチル)フェニル酢酸3,5-ジ(トリフルオロメチル)フェニル酢酸2-[3,5-ビス(トリフルオロメチル)フェニル]酢酸MBT-PAATIMTEC-BB SBB001068RARECHEM AL BO 02465 - two-trifluoroMethylTRIFLUOROMETHYL PHENYLACETIC ACIDBis(trifluoromethyl)benzeneacetic Acid5-Bis(trifluoroMethyl)phenylacetic acid3,5-BIS(TRIFLUOROMETHYL)PHEYLACETIC ACID3,5-DI(TRIFLUOROMETHYL)PHENYLACETIC ACID

MFCD00009908[3,5-Bis(trifluoromethyl)phenyl]acetic acid3,5-bis-trifluoromethylphenylacetic acid3,5-bistrifluoromethylphenylacetic acidPS-72753,5-di-(trifluoromethyl)-phenylacetic acidCS-0127981[3,5 -Bis-(trifluoromethyl)-phenyl]-acetic Acid

データベース識別子

CAS: 85068-33-3
PubChem CID: 123587
DTXSID: DTXSID10234137
UNII: YW9DB76S84
EC Number: 285-295-6
Nikkaji: J309.650E

物性

構造計算による物性

XLogP: 3.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 2
重原子数: 18
形式電荷: 0
複雑度: 286

物理化学的性質

融点: 121 · 121-123 °C (lit.)
沸点: 227.7 · 227.7±35.0 °C(Predicted)
比重(密度): 1.4478 · 1.4478 (estimate)
貯蔵温度: Store at room temperature
溶解性: 25 mg/mL · メタノール：可溶25mg/mL 無色透明
酸解離定数(Pka): 3.99 · 3.99±0.10(Predicted)
外見: powder to crystal
色: White to Almost white
BRN: 6813447 · 6813447
InChI: 1S/C10H6F6O2/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H,17,18)
InChIKey: PAWSKKHEEYTXSA-UHFFFAOYSA-N
SMILES: OC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
CAS データベース: 85068 · 85068-33-3(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzeneacetic acid, 3,5-bis(trifluoromethyl)-(85068-33-3)

化学的性質

化学的特性white to beige 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3,5-Bis(trifluoromethyl)phenylacetic acid has been used:as building block to synthesize the pentaamine and bis-heterocyclic librariesin determination of ionic perfluorinated substances and telomers in leachates from landfills and sediment samples