1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetone (HCID 89101)

名称と識別子

優先名称: 1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetone
IUPAC: 1-[3-(trifluoromethyl)phenyl]propan-2-one
現地名: 3-(トリフルオロメチル)フェニルアセトン
英語名: 3-(Trifluoromethyl)phenylacetone
分子式: C10H9F3O
分子量: 202.17

名称と別名

21906-39-81-[3-(Trifluoromethyl)phenyl]-2-propanone1-(alpha,alpha,alpha-Trifluoro-m-tolyl)acetoneDTXSID50176320EINECS 244-652-61-(3-(Trifluoromethyl)phenyl)-2-propanoneRefChem:426938DTXCID8098811244-652-63-(Trifluoromethyl)phenylacetone1-[3-(trifluoromethyl)phenyl]propan-2-one1-[3-(Trifluoromethyl)phenyl]acetone

名称をさらに表示

3-(トリフルオロメチル)フェニルアセトン1-[3-(トリフルオロメチル)フェニル]-2-プロパノン1-[3-(トリフルオロメチル)フェニル]アセトン1-(3-(トリフルオロメチル)フェニル)-2-プロパノン[m-(トリフルオロメチル)フェニル]アセトン1-[3-(トリフルオロメチル)フェニル]プロパン-2-オン3トリフルオロメチルフェニルアセトン3‐(トリフルオロメチル)フェニルアセトン(3-トリフルオロメチル)フェニルアセトンM-(トリフルオロメチル)フェニルアセトンFenfluramine Impurity 73-(Trifluormethyl)Phenyl3-Trifluormethylphenyl Aceton3-(TRIFLUORMETHYL)PHENYLACETONE1-(3-(TRIFLUOROMETHYL)PHENYL)ACETONE3-(Trifluoromethyl)phenylacetone,97%3-(Trifluoromethyl)phenylacetone 97%

m-(trifluoromethyl)phenylacetone1-(3-(Trifluoromethyl)phenyl)propan-2-one(3-trifluoromethyl)phenylacetone2-Propanone, 1-[3-(trifluoromethyl)phenyl]-1-(3-Trifluoromethylphenyl)-2-propanoneMFCD00000397m-Trifluoromethylphenylacetonem-(Trifluoromethyl)benzyl methyl ketone

データベース識別子

CAS: 21906-39-8
PubChem CID: 89101
DTXSID: DTXSID50176320
UNII: UX2CXD4DHD
EC Number: 244-652-6
Nikkaji: J225.479D

物性

構造計算による物性

XLogP: 2.7
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 210

物理化学的性質

沸点: 89 · 89-90 °C0.5 mm Hg(lit.)
比重(密度): 1.204 g/mL · 1.204 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.457(lit.)
闪点: 192 °F · 192 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
外見: clear liquid
色: Light yellow to Amber to Dark green
比重: 1.204 · 1.204
InChI: InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3
InChIKey: JPHQCDCEBDRIOL-UHFFFAOYSA-N
SMILES: C(C1=CC=CC(C(F)(F)F)=C1)C(=O)C
CAS データベース: 21906 · 21906-39-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Propanone, 1-[3-(trifluoromethyl)phenyl]-(21906-39-8)

化学的性質

化学的特性CLEAR YELLOW LIQUID

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 (97.9%): 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 48 reports by companies from 8 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

安全データ

wgk: 3
hs_code: 29147000
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36/37/39-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

用途有機合成原料。

使用3-(Trifluoromethyl)phenylacetone was used in the synthesis of:(±)-[1-(3-trifluoromethyl)phenyl]-2-propylamine via reductive amination reactionN-{2-[1-methyl-2-(3-trifluoromethylphenyl]}-aminoethanol