1,1,1-Trifluoro-2-methylpropan-2-ol (HCID 68182)

名称と識別子

優先名称: 1,1,1-Trifluoro-2-methylpropan-2-ol
IUPAC: 1,1,1-trifluoro-2-methylpropan-2-ol
現地名: 2-トリフルオロメチル-2-プロパノール
英語名: 2-Trifluoromethyl-2-propanol
分子式: C4H7F3O
分子量: 128.09

名称と別名

507-52-81,1,1-Trifluoro-2-methylpropan-2-ol1,1,1-trifluoro-2-methyl-2-propanol2-Propanol, 1,1,1-trifluoro-2-methyl-EINECS 208-075-3MM78D29ULQNSC-3633DTXSID801987521-TRIFLUOROMETHYLISOPROPANOLNSC 3633TRIFLUORO-TERT-BUTYL ALCOHOLRefChem:409444

名称をさらに表示

2-トリフルオロメチル-2-プロパノール2-(トリフルオロメチル)-2-プロパノール1,1,1-トリフルオロ-2-メチル-2-プロパノール1,1-ジメチル-2,2,2-トリフルオロエタノール2-(トリフルオロメチル)プロパン-2-オール1,1,1-トリフルオロ-2-メチルプロパン-2-オールSKL0672,2,2-Trifluoro-tert-Butanol2-Trifluoromethylisopropanol2-(TRIFLUOROMETHYL)-PROPANOL-22-TRIFLUOROMETHYL-2-PROPANOL 95%2-(Trifluoromethyl)propan-2-ol98%

DTXCID40121243208-075-32-Trifluoromethyl-2-propanol2-(Trifluoromethyl)propan-2-ol2-(trifluoromethyl)-2-propanolMFCD00014391NSC3633UNII-MM78D29ULQ

データベース識別子

CAS: 507-52-8
PubChem CID: 68182
DTXSID: DTXSID80198752
UNII: MM78D29ULQ
EC Number: 208-075-3
Nikkaji: J25.040F

物性

構造計算による物性

XLogP: 1
極性表面積: 20.2 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 83

物理化学的性質

融点: 53 ℃ · 53℃
沸点: 83 °C · 83 °C (lit.)
比重(密度): 1.17 g/mL · 1.17 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.3335(lit.)
闪点: 59 °F · 59 °F
酸解離定数(Pka): 12.6 · 12.60±0.29(Predicted)
外見: clear liquid
色: Colorless to Almost colorless
BRN: 1736196 · 1736196
InChI: 1S/C4H7F3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChIKey: OCGWWLDZAFOHGD-UHFFFAOYSA-N
SMILES: CC(C)(O)C(F)(F)F
CAS データベース: 507 · 507-52-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H225 (97.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H315 (14.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (14.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 2 (97.9%)；Skin Irrit. 2 (14.9%)；Eye Irrit. 2A (14.9%)；STOT SE 3 (14.9%)

安全データ

wgk: 3
ridadr: 1987
hs_code: 2905599890
risk_code: 11
消防法: 危-4-1-II
hazard_code: F
hazard_note: Flammable
safety_code: 16-23-36
hazard_class: 3
packing_group: II
Hazard Classifications: Flam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

使用2-Trifluoromethyl-2-propanol may be employed as a solvent for the preparation of [18F]fluorothymidine. It may also be used in the synthesis of [2-(trifluoromethyl)-2-propyl nitrate] through nitration in nitric acid/trifluoroacetic anhydride.

一般的な説明2-Trifluoromethyl-2-propanol is a fluorinated aliphatic alcohol. It can be prepared by reacting methyllithium, trifluoroacetone and trifluorovinyl bromide in ether. This can also be synthesized from the reaction between methylmagnesium bromide and 1,1,1-trifluoroacetone in ether.