2-(トリフルオロメチル)フェニル酢酸

(2-(trifluoromethyl)phenyl)acetic acid

HCID 594597
ノート反応
部分構造検索類似構造を探す

基本情報

CAS
3038-48-0
標準SMILES
O=C(O)Cc1ccccc1C(F)(F)F
InChIKey
TYOCDHCKTWANIR-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
(2-(trifluoromethyl)phenyl)acetic acid
IUPAC
2-[2-(trifluoromethyl)phenyl]acetic acid
現地名
2-(トリフルオロメチル)フェニル酢酸
英語名
2-(Trifluoromethyl)phenylacetic acid
分子式
C9H7F3O2
分子量
204.15

名称と別名

2-(Trifluoromethyl)phenylacetic acid3038-48-02-[2-(trifluoromethyl)phenyl]acetic acid2-(2-(Trifluoromethyl)phenyl)acetic acid[2-(trifluoromethyl)phenyl]acetic acidDTXSID90879681(2-(Trifluoromethyl)phenyl)acetic acidRefChem:395211221-240-4Benzeneacetic acid, 2-(trifluoromethyl)-MFCD00004327(alpha,alpha,alpha-Trifluoro-o-tolyl)acetic acid
名称をさらに表示
2-(トリフルオロメチル)フェニル酢酸2-(トリフルオロメチル)ベンゼン酢酸[2-(トリフルオロメチル)フェニル]酢酸(α,α,α-トリフルオロ-o-トリル)酢酸2‐(トリフルオロメチル)フェニル酢酸O-(トリフルオロメチル)フェニル酢酸2-[2-(トリフルオロメチル)フェニル]酢酸2-(TRIFLUOROMETHYL)BENZOATEOTF-BOATIMTEC-BB SBB000432RARECHEM AL BO 0032RARECHEM AL BO 0117O-CARBOXYBENZOTRIFLUORIDEO-TRIFLUOROMETHYLBENZOIC ACIDA,A,A-TRIFLUORO-O-TOLUIC ACIDO-TRIFLUOROMETHYLPHENYL ACETIC ACID(A,A,A-TRIFLUORO-O-TOLYL)ACETIC ACID
2-Trifluoromethylphenylacetic acid2-(Trifluoromethyl)benzeneacetic acido-Trifluoromethylphenylacetic acido-(Trifluoromethyl)benzeneacetic acid2-(Trifluoromethyl)phenylacetic acid, 98%AM20060021FT-0608972FT-0650772

データベース識別子

CAS
3038-48-0
PubChem CID
594597
DTXSID
DTXSID90879681
UNII
26224FDZ8F
EC Number
221-240-4
Nikkaji
J205.347K

物性

構造計算による物性

XLogP
2.4
極性表面積
37.3 Ų
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

実験および物理化学的性質

LogP2.59

物理化学的性質

融点
100 · 100-102 °C (lit.)
沸点
247 °C753 · 247 °C753 mm Hg(lit.)
比重(密度)
1.2815 · 1.2815 (estimate)
貯蔵温度
Sealed in dry,Room Temperature
外見
powder to crystal
酸解離定数(Pka)
4.08 · 4.08±0.10(Predicted)

化学的性質

化学的特性white crystals or 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 48 reports by companies from 7 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%)

毒性情報

Carcinogen Classification · 5 件

Diethyl Phthalate/Dimethyl Phthalate

TR-429: Toxicology and Carcinogenesis Studies of Diethylphthalate (CASRN 84-66-2) in F344/N Rats and B6C3F1 Mice (Dermal Studies) with Dermal Initiation/Promotion Study of Diethylphthalate and Dimethylphthalate (CASRN 131-11-3) in Male Swiss (CD-1) Mice (1995 )

11/17/93

Dermal Initiation/ Promotion Study

Under the conditions of these 2-year dermal studies, there was no evidence of carcinogenic activity of diethylphthalate in male or female F344/N rats receiving 100 or 300 mL. The sensitivity of the male rat study was reduced due to low survival in all groups. There was equivocal evidence of carcinogenic activity of diethylphthalate in male and female B6C3F1 mice based on increased incidences of hepatocellular neoplasms, primarily adenomas.

安全データ

wgk
3
hs_code
29163990
risk_code
36/37/38
hazard_code
Xi
safety_code
26-37/39-36
hazard_class
IRRITANT

化学と産業

応用分野

使用2-(Trifluoromethyl)phenylacetic acid has been used in the synthesis of potential antithrombotics and lipoxygenase inhibitors.

上流・下流製品情報

サプライヤー100 社

常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

関連反応

20 件
反応記録を作成

化合物ノート

読み込み中…