4,4,4-トリフルオロ-1-ブタノール

4,4,4-Trifluorobutan-1-ol

HCID 136307

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 461-18-7
標準SMILES: OCCCC(F)(F)F
InChIKey: VKRFUGHXKNNIJO-UHFFFAOYSA-N
分子式: C4H7F3O
平均分子量: 128.09 g/mol
単同位体質量: 128.0448995

名称と識別子

優先名称: 4,4,4-Trifluorobutan-1-ol
IUPAC: 4,4,4-trifluorobutan-1-ol
現地名: 4,4,4-トリフルオロ-1-ブタノール
英語名: 4,4,4-TRIFLUORO-1-BUTANOL
分子式: C4H7F3O
分子量: 128.09

名称と別名

4,4,4-Trifluoro-1-butanol4,4,4-trifluorobutan-1-olRefChem:506981610-282-2461-18-74,4,4-Trifluorobutanol4,4,4-trifluoro-butan-1-ol4,4,4-trifluorobutanol-1MFCD000414831-BUTANOL, 4,4,4-TRIFLUORO-SCHEMBL790294,4,4-Trifluoro-1-butanol #

名称をさらに表示

4,4,4-トリフルオロ-1-ブタノール4,4,4-トリフルオロブタン-1-オール4,4,4-Trifluoro-n-butanolTrifluorobutanol4,4,4-trifluoroprolol4,4,4-Trifluorobutan-14,4,4-Trifluoro-1-butano4,4,4-Trifluorobutanol,98%

DTXSID40196714SB40515EN300-639624,4,4-Trifluorobutane-1-olA6485FT-0616971SCHEMBL79028SCHEMBL1515369

データベース識別子

CAS: 461-18-7
PubChem CID: 136307
DTXSID: DTXSID40196714
ChEMBL: CHEMBL4438811
EC Number: 610-282-2
Nikkaji: J1.150.119B

物性

構造計算による物性

XLogP: 0.9
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: 2
重原子数: 8
形式電荷: 0
複雑度: 58.8

実験および物理化学的性質

PFASPFAS -> F-telomer alcohols (FTOH)

LogP0.9

物理化学的性質

沸点: 123 °C · 123 °C
比重(密度): 1 · 1,193 g/cm3
屈折率: 1.3425 · 1.3425
闪点: 52 °C · 52°C
貯蔵温度: Inert atmosphere,Room Temperature
外見: clear liquid
酸解離定数(Pka): 14.76 · 14.76±0.10(Predicted)
色: Colorless to Almost colorless
BRN: 1736068 · 1736068
InChI: InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2
InChIKey: VKRFUGHXKNNIJO-UHFFFAOYSA-N
SMILES: C(O)CCC(F)(F)F
CAS データベース: 461 · 461-18-7(CAS DataBase Reference)
EPAの化学物質情報: 4 · 4,4,4-Trifluorobutan-1-ol (461-18-7)

化学的性質

化学的特性Colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, 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 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 CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
ridadr: 1993
hs_code: 29055900
risk_code: 10-22-36
消防法: 危-4-2-III
hazard_code: F,Xn
hazard_note: Flammable
safety_code: 23-24/25-26
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

Use ClassificationPFAS -> F-telomer alcohols (FTOH)

応用分野 · 1 件

使用4,4,4-Trifluoro-1-butanol is a fluorinated alcohol compound used as a synthetic reagent or organic solvent. It can react with aldehydes and ketones to form alcohols and with carboxylic acids to form esters. It can also react with halogens to form halogenated hydrocarbons and with nitrogen-containing compounds to form amines and other compounds. Its solvent properties contribute to the efficient dissolution and preparation of other compounds.