4-フルオロ-3-(トリフルオロメチル)フェニル酢酸

4-Fluoro-3-(trifluoromethyl)phenylacetic acid

HCID 2737593

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 220227-47-4
標準SMILES: O=C(O)Cc1ccc(F)c(C(F)(F)F)c1
InChIKey: MGQPQAYFSXCYPW-UHFFFAOYSA-N
分子式: C9H6F4O2
平均分子量: 222.14 g/mol
単同位体質量: 222.03039208

名称と識別子

優先名称: 4-Fluoro-3-(trifluoromethyl)phenylacetic acid
IUPAC: 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetic acid
現地名: 4-フルオロ-3-(トリフルオロメチル)フェニル酢酸
英語名: 4-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETIC ACID
分子式: C9H6F4O2
分子量: 222.14

名称と別名

4-Fluoro-3-(trifluoromethyl)phenylacetic acid220227-47-4DTXSID70372165RefChem:523191DTXCID30323198623-832-12-[4-fluoro-3-(trifluoromethyl)phenyl]acetic AcidMFCD000611904-Fluoro-3-(trifluoromethyl)phenylaceticacid4-fluoro-3-trifluoromethylphenylacetic acid[4-fluoro-3-(trifluoromethyl)phenyl]acetic acidAKOS005258532

名称をさらに表示

4-フルオロ-3-(トリフルオロメチル)フェニル酢酸RARECHEM AL BO 05054-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETI&5-(Carboxymethyl)-2-fluorobenzotrifluoride4-Fluoro-3-(trifluoromethyl)benzeneacetic acid

PS-7829SY062429EN300-11377352-(4-fluoro-3-(trifluoromethyl)phenyl)acetic acid4-Fluoro-3-(trifluoromethyl)phenylacetic acid, 97%(4-fluoro-3-trifluorometBenzeneacetic acid, 4-fluoro-3-(trifluoromethyl)-SCHEMBL308545

データベース識別子

CAS: 220227-47-4
PubChem CID: 2737593
DTXSID: DTXSID70372165
EC Number: 623-832-1

物性

構造計算による物性

XLogP: 2.4
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: 6
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 239

物理化学的性質

融点: 51 · 51-55 °C(lit.)
沸点: 263.1 · 263.1±35.0 °C(Predicted)
比重(密度): 1.436 · 1.436±0.06 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: crystals
酸解離定数(Pka): 4.11 · 4.11±0.10(Predicted)
色: Off-white
InChI: 1S/C9H6F4O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey: MGQPQAYFSXCYPW-UHFFFAOYSA-N
SMILES: OC(=O)Cc1ccc(F)c(c1)C(F)(F)F
CAS データベース: 220227 · 220227-47-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]；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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 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.