3-(トリフルオロメチル)フェニル酢酸

3-(Trifluoromethyl)benzeneacetic acid

HCID 67695CAS 351-35-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)Cc1cccc(C(F)(F)F)c1
InChIKey: BLXXCCIBGGBDHI-UHFFFAOYSA-N
分子式: C9H7F3O2
平均分子量: 204.15 g/mol
単同位体質量: 204.03981412

名称と識別子

優先名称: 3-(Trifluoromethyl)benzeneacetic acid
IUPAC: 2-[3-(trifluoromethyl)phenyl]acetic acid
現地名: 3-(トリフルオロメチル)フェニル酢酸
英語名: m-(Trifluoromethyl)phenylacetic acid
分子式: C9H7F3O2
分子量: 204.15

名称と別名

351-35-9Benzeneacetic acid, 3-(trifluoromethyl)-[3-(trifluoromethyl)phenyl]acetic acidFL2Q5QY24R3-(Trifluoromethyl)benzeneacetic acid(alpha,alpha,alpha-Trifluoro-3-tolyl)acetic acidEINECS 206-511-7(alpha,alpha,alpha-Trifluoro-m-tolyl)acetic acid(.alpha.,.alpha.,.alpha.-Trifluoro-m-tolyl)acetic acid3-TRIFLUOROMETHYLBENZENEACETIC ACID(M-TRIFLUOROMETHYLPHENYL)ACETIC ACID3-(TRIFLUOROMETHYL)-BENZENEACETIC ACID

名称をさらに表示

3-(トリフルオロメチル)フェニル酢酸3-(トリフルオロメチル)ベンゼン酢酸3-トリフルオロメチルフェニル酢酸(α,α,α-トリフルオロ-m-トリル)酢酸M-(トリフルオロメチル)フェニル酢酸2-(3-(TRIFLUOROMETTIMTEC-BB SBB000433RARECHEM AL BO 0127m-(Trifluoromethyl)pInter-trifluoroMethyl acid3-(TriflurorMethyl)benzylbroMide3-TRIFLUOROMETHYPHENYLACETIC ACID3-(Carboxymethyl)benzotrifluoride

ACETIC ACID, (.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-M-TOLYL)-(3-(Trifluoromethyl)phenyl)acetic acidRefChem:496371ACETIC ACID, (ALPHA,ALPHA,ALPHA-TRIFLUORO-M-TOLYL)-206-511-73-(Trifluoromethyl)phenylacetic acid2-[3-(trifluoromethyl)phenyl]acetic acid2-(3-(trifluoromethyl)phenyl)acetic acid

データベース識別子

CAS: 351-35-9
PubChem CID: 67695
DTXSID: DTXSID8059849
UNII: FL2Q5QY24R
EC Number: 206-511-7
Nikkaji: J34E

物性

構造計算による物性

XLogP: 2.6
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: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 213

実験および物理化学的性質

LogP2.62

物理化学的性質

融点: 76 · 76-79 °C(lit.)
沸点: 238 C/775Torr · 238C/775Torr
比重(密度): 1.357 · 1.357±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.14 · 4.14±0.10(Predicted)
色: White to Almost white
BRN: 2213223 · 2213223
InChI: InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey: BLXXCCIBGGBDHI-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(C(F)(F)F)=C1
CAS データベース: 351 · 351-35-9(CAS DataBase Reference)
EPAの化学物質情報: 3 · Benzeneacetic acid, 3-(trifluoromethyl)- (351-35-9)

化学的性質

化学的特性white to pale yellow crystalline 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.