2,2,3,3,3-Pentafluoropropanol (HCID 9872)

名称と識別子

優先名称: 2,2,3,3,3-Pentafluoropropanol
IUPAC: 2,2,3,3,3-pentafluoropropan-1-ol
現地名: 2,2,3,3,3-ペンタフルオロ-1-プロパノール
英語名: Pentafluoro-1-propanol
分子式: C3H3F5O
分子量: 150.05

名称と別名

2,2,3,3,3-Pentafluoro-1-propanol422-05-92,2,3,3,3-PENTAFLUOROPROPANOL1,1-Dihydroperfluoropropanol1-Propanol, 2,2,3,3,3-pentafluoro-EPJ1S961SNNSC-66413RefChem:440568207-012-72,2,3,3,3-pentafluoropropan-1-olPentafluoro-1-propanol1H,1H-Pentafluoropropanol

名称をさらに表示

2,2,3,3,3-ペンタフルオロ-1-プロパノールペンタフルオロプロピルアルコール2,2,3,3,3-ペンタフルオロプロパン-1-オール1H,1H-ペンタフルオロプロパノール1H,1H-ペンタフルオロ-1-プロパノール1H,1H‐ペンタフルオロプロパノール1H,1H-ペンタフルオロプロパノール-12,2,3,3,3-ペンタフルオロプロパノール2,2-ジフルオロ-2-(トリフルオロメチル)エタノールPFPOHPENTAFLUOROPROPANOL1,1H-perfluoropropanolPentafluoropropylalcohol

C3H3F5OC2F5CH2OHMFCD00004673NSC 664131H,1H-PENTAFLUOROPROPAN-1-OL1H,1H-perfluoropropanol2:1 Fluorotelomer alcohol1H,1H-Pentafluoro-1-propanol

データベース識別子

CAS: 422-05-9、70983-62-9
PubChem CID: 9872
DTXSID: DTXSID4059966
ChEMBL: CHEMBL4457653
UNII: EPJ1S961SN
EC Number: 207-012-7
Nikkaji: J43.131A

物性

構造計算による物性

XLogP: 1.2
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: 6
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 94.9

実験および物理化学的性質

Chemical Classes · 3 件

Other Classes -> Halogenated Alcohols

Ionic Liquids -> Fluorinated Ionic Liquids

Ionic Liquids

PFAS · 4 件

PFAS -> F-telomer alcohols (FTOH)

PFAS -> Other/unspecified

PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

PFAS -> Other/unspecified

SpringerMaterials PropertiesBoiling point

Physical DescriptionLiquid; [Alfa Aesar MSDS]

物理化学的性質

沸点: 80 °C748 · 80 °C748 mm Hg(lit.)
比重(密度): 1.505 g/mL · 1.505 g/mL at 25 °C(lit.)
蒸気圧: 62.055 · 62.055-324.857hPa at 24.93-54.78℃
屈折率: 20 · n20/D 1.288(lit.)
闪点: 80 · 80-81°C
貯蔵温度: Flammables area
外見: 粉末、結晶および/またはチャンク
酸解離定数(Pka): 12.45 · 12.45±0.10(Predicted)
比重: 1.509 · 1.509
色: ホワイトからオフホワイト、ライトイエロー
水溶解度: 21.9 g/L · 水に可溶.21.9 g/L at 25°C
BRN: 1743133 · 1743133
Henry's Law Constant: 1.4 · 1.4×10-1 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
InChI: 1S/C3H3F5O/c4-2(5,1-9)3(6,7)8/h9H,1H2
InChIKey: PSQZJKGXDGNDFP-UHFFFAOYSA-N
SMILES: OCC(F)(F)C(F)(F)F
LogP: 1.23 · 1.23
CAS データベース: 422 · 422-05-9(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,2,3,3,3-Pentafluoro-1-propanol(422-05-9)
EPAの化学物質情報: 1 · 1-Propanol, 2,2,3,3,3-pentafluoro- (422-05-9)

化学的性質

化学的特性clear colorless to slightly yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (92.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 1-Propanol, 2,2,3,3,3-pentafluoro-

Status: Active Update: 22-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22960

Hazards SummaryCauses general anesthesia, gastrointestinal changes, and lung changes in oral lethal-dose studies of rats; [RTECS] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See Trifluoroethanol and 1,3-Dichloro-2-propanol.

Hazard Classes and CategoriesAcute Tox. 4 (92.5%)

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

Toxicity DataLC50 (mouse) = 10,0000 mg/m3

安全データ

wgk: 3
tsca: TSCA listed
rtecs: UB8800000
ridadr: 1987
毒性: LDLo orl-rat: 2250 mg/kg JOCMA7 4,262,62
hs_code: 29055900
risk_code: 22-36/37/38-20-10
化審法: (2)-3364
hazard_code: Xn,Xi
safety_code: 26-36-36/37/39-16
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralSTOT RE 2 Inhalation
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

Use ClassificationPFAS -> F-telomer alcohols (FTOH)

General Manufacturing Information1-Propanol, 2,2,3,3,3-pentafluoro-: ACTIVE

応用分野

使用2,2,3,3,3-Pentafluoro-1-Propanol is a useful reagent for the preparation of (oxoindolinyl)ethers/benzoates via photochemical O-H functionalization reactions of cyclic diazoamides.

一般的な説明2,2,3,3,3-Pentafluoro-1-propanol is an alternative cleaning agent for chlorofluorocarbon.

調製方法

純化方法Shake the alcohol with alumina for 24hours, dry with anhydrous K2CO3, and distil it, collect the middle fraction (b 80-81o) and redistil it. [Beilstein 1 IV 1438.]