CAS 889940-13-0 3,3,3-Trifluoro-2,2-dimethylpropanoic acid (HCID 19867367)

基本情報

CAS: 889940-13-0
標準SMILES: CC(C)(C(=O)O)C(F)(F)F
InChIKey: VMFSJVUPIXOCFO-UHFFFAOYSA-N
分子式: C5H7F3O2
平均分子量: 156.1 g/mol
単同位体質量: 156.03981412

名称と識別子

優先名称: 3,3,3-Trifluoro-2,2-dimethylpropanoic acid
IUPAC: 3,3,3-trifluoro-2,2-dimethylpropanoic acid
現地名: 3,3,3-トリフルオロ-2,2-ジメチルプロピオン酸
英語名: 3,3,3-Trifluoro-2,2-dimethylpropionic acid
分子式: C5H7F3O2
分子量: 156.1

名称と別名

889940-13-03,3,3-trifluoro-2,2-dimethylpropanoic acidDTXSID00600802RefChem:90730DTXCID80551560632-961-23,3,3-Trifluoro-2,2-dimethylpropionic acidMFCD084458193,3,3-Trifluoro-2,2-dimethyl-propionic acidAKOS005063382DS-9198SY023457

名称をさらに表示

3,3,3-トリフルオロ-2,2-ジメチルプロピオン酸3,3,3-トリフルオロ-2,2-ジメチルプロピオン酸, 97%3,3,3-TRIFLUORO-2,2-DIMETHYLPROPIONIC3,3-Trifluoro-2,2-diMethylpropionic acid3,3,3-TRIFLUORO-2,2-DIMETHYLPROPIONIC A&3,3,3-TRIFLUORO-2,2-DIMETHYLPROPIONIC A&Propanoic acid, 3,3,3-trifluoro-2,2-diMethyl-3,3,3-Trifluoro-2,2-dimethylpropionic acid 97%

T3450EN300-1264413,3,3-Trifluoro-2,2-dimethylpropionic acid, 97%AMY30022-(Trifluoromethyl)-2-methylpropanoic acidFT-06779603,3,3-trifluoro-2,2-dimethyl propanoic acid3,3,3-trifluoro-2,2-dimethyl-propanoic acid

データベース識別子

CAS: 889940-13-0
PubChem CID: 19867367
DTXSID: DTXSID00600802
EC Number: 632-961-2

物性

構造計算による物性

XLogP: 1.8
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: 1
重原子数: 10
形式電荷: 0
複雑度: 147

物理化学的性質

融点: 66 · 66-71 °C
沸点: 76 · 76-77°C/14mm
比重(密度): 1.278 · 1.278±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 3.1 · 3.10±0.10(Predicted)
色: ホワイトからオフホワイト
InChI: InChI=1S/C5H7F3O2/c1-4(2,3(9)10)5(6,7)8/h1-2H3,(H,9,10)
InChIKey: VMFSJVUPIXOCFO-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C)(C)C(F)(F)F
CAS データベース: 889940 · 889940-13-0

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (18.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, 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 Corr. 1B (18.8%)

安全データ

wgk: 3
ridadr: 3261
hs_code: 29159000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
hazard_class: IRRITANT
packing_group: III
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

使用3,3,3-Trifluoro-2,2-dimethylpropanoic Acid, is an organic buliding blocks, that can be used in the synthesis of variety of pharmaceutical compounds, such as inhibitors.