Difluoroacetic acid (HCID 9788)

概要

Difluoroacetic acid is a monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. It is a monocarboxylic acid and an organofluorine compound. It is functionally related to an acetic acid. It is a conjugate acid of a difluoroacetate.

名称と識別子

優先名称: Difluoroacetic acid
IUPAC: 2,2-difluoroacetic acid
現地名: ジフルオロ酢酸
英語名: Difluoroacetic acid
分子式: C2H2F2O2
分子量: 96.03

名称と別名

DIFLUOROACETIC ACID381-73-7Acetic acid, difluoro-ZQK1C95K3NAcetic acid, 2,2-difluoro-DTXSID2059932CHEBI:23716RefChem:133589DTXCID5039430206-839-02,2-Difluoroacetic acidDifluoressigsaeure

名称をさらに表示

ジフルオロ酢酸2,2-ジフルオロ酢酸DIFLUOROACETATEifluoroaceticaciVITAS-BB TBB000649difluoro-aceticaciDifluoroaceticacid98%Twotrifluoroacetic acid

1,1-difluoroacetic acidC2H2F2O2MFCD00004220EINECS 206-839-0UNII-ZQK1C95K3NBRN 1098588AI3-28548difluoracetic acid

データベース識別子

CAS: 381-73-7
PubChem CID: 9788
DTXSID: DTXSID2059932
ChEMBL: CHEMBL453969
ChEBI: CHEBI:23716
UNII: ZQK1C95K3N
EC Number: 206-839-0
Nikkaji: J54.208C

物性

構造計算による物性

XLogP: 0.6
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: 4
回転可能結合数: 1
重原子数: 6
形式電荷: 0
複雑度: 60.6

実験および物理化学的性質

SpringerMaterials PropertiesCoriolis coupling

物理化学的性質

融点: -1 °C · -1 °C (lit.)
沸点: 132 · 132-134 °C (lit.)
比重(密度): 1.526 g/mL · 1.526 g/mL at 25 °C (lit.)
蒸気圧: 11.7 hPa · 11.7hPa at 25℃
屈折率: 20 · n20/D 1.344(lit.)
闪点: 174 °F · 174 °F
貯蔵温度: 2 · 2-8°C
溶解性: 540.54 g/L · 540.54g/L in organic solvents at 20 ℃
外見: 液体
酸解離定数(Pka): 1 · pK1:1.33 (25°C)
色: 無色透明～淡褐色
比重: 1.527 · 1.527 (20℃)
水溶解度: 1000 g/L · 1000g/L at 37℃
BRN: 1098588 · 1098588
Henry's Law Constant: 3 · 3.0×102 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
InChI: 1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKey: PBWZKZYHONABLN-UHFFFAOYSA-N
SMILES: OC(=O)C(F)F
LogP: 0.601 at · 0.601 at 37℃
CAS データベース: 381 · 381-73-7(CAS DataBase Reference)
NISTの化学物質情報: Difluoroacetic acid(381-73-7)
EPAの化学物質情報: Acetic acid, difluoro- (381-73-7)

化学的性質

化学的特性clear colorless to light brown liquid

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory.

Danger

H227: Combustible liquid [Warning Flammable liquids]

危険有害性情報

Regulatory Information · 3 件

Regulation (EC) No 396/2005 (amended)

Status: Cease Manufacture Update: 08-10-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11679

Acetic acid, difluoro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 2 件

Skin Corr. 1A (100%)

Flammable liquids - Category 4

安全データ

wgk: 3
tsca: TSCA listed
rtecs: AG9900000
ridadr: UN 3265 8/PG 2
hs_code: 29159080
risk_code: 34-35
消防法: 危-4-3-III
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
環境リスク評価: ジフルオロ酢酸(381-73-7)
Hazard Classifications: Acute Tox. 4 InhalationAquatic Chronic 3Eye Dam. 1Skin Corr. 1A
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 2,2-difluoro-: ACTIVE

応用分野

用途有機合成用試薬。

使用Used in the preparation of 2-difluoromethylbenzimidazoles, -oxazoles and -thiazoles from ortho-substituted anilines mediated by triphenylphoshine.

調製方法 · 1 件

純化方法Purify the acid by distilling over P2O5. The acid chloride is a fuming liquid b 25o/atm, and the amide has b 108.6o/35mm, m 52o (from *C6H6), and the anilide has b 90o/1mm, 114o/5mm, m 58o [Henne & Pelley J Am Chem Soc 74 1426 1952, Coffman et al. J Org Chem 14 749 1949, NMR: Meyer et al. J Am Chem Soc 75 4567 1953, pK: Wegscheider Z Phys Chem 69 614 1909]. [Beilstein 2 IV 455.]

上流・下流製品情報

上流原料

クロロジフルオロ酢酸クロリドクロロジフルオロ酢酸クロロジフルオロ酢酸メチルジクロロ酢酸ぎ酸ジフルオロ酢酸メチルテトラフルオロエテンメタノールジフルオロ酢酸エチルクロロフルオロ酢酸

下流製品

ブロモジフルオロ酢酸臭化物テトラフルオロこはく酸 2-(ジフルオロメチル)ベンゾイミダゾール 1-ベンジル-2-(ジフルオロメチル)-2-イミダゾリン 1-フェニル-2-(ジフルオロメチル)-2-イミダゾリン 1,1-ジフルオロ-4-エトキシ-3-ブテン-2-オン

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補足説明

定義ChEBI: A monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines.

ジフルオロ酢酸

基本情報

概要