CAS 107873-03-0 2,2-Difluorocyclopropane-1-carboxylic acid (HCID 2782823)

基本情報

CAS: 107873-03-0
標準SMILES: O=C(O)C1CC1(F)F
InChIKey: KMLMOVWSQPHQME-UHFFFAOYSA-N
分子式: C4H4F2O2
平均分子量: 122.07 g/mol
単同位体質量: 122.01793581

名称と識別子

優先名称: 2,2-Difluorocyclopropane-1-carboxylic acid
IUPAC: 2,2-difluorocyclopropane-1-carboxylic acid
現地名: 2,2-ジフルオロシクロプロパンカルボン酸
英語名: 2,2-Difluorocyclopropanecarboxylic acid
分子式: C4H4F2O2
分子量: 122.07

名称と別名

2,2-difluorocyclopropane-1-carboxylic AcidRefChem:441147679-017-62,2-Difluorocyclopropanecarboxylic acid107873-03-0MFCD041158282,2-difluoro-cyclopropanecarboxylic acid2,2-DifluorocyclopropanecarboxylicacidSCHEMBL301120DTXSID90382322AKOS005254595AB20620

名称をさらに表示

2,2-ジフルオロシクロプロパンカルボン酸2-Carboxy-1,1-difluorocyclopropane2-DIFLUOROCYCLOPROPANECARBOXYLIC ACID2,1-difluoro-Cyclopropanecarboxylic acid2,2-Difluoro-cyclopropan-carboxylic acid2,2-Difluorocyclopropanecarboxylic acid 97%2,2-Difluorocyclopropane-1-carboxylic acid 98%

PB485282,2-Difluorocyclopropane carboxylic acidD5977EN300-59738CYCLOPROPANECARBOXYLIC ACID, 2,2-DIFLUORO-AMY3255BCP19593SY099275

データベース識別子

CAS: 107873-03-0
PubChem CID: 2782823
DTXSID: DTXSID90382322
EC Number: 679-017-6

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: 8
形式電荷: 0
複雑度: 132

物理化学的性質

融点: 60 · 60-65 °C
沸点: 70 °C/7 · 70 °C/7 mmHg
比重(密度): 1.48 · 1.48±0.1 g/cm3(Predicted)
闪点: 70 °C/7mm · 70°C/7mm
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 3.22 · 3.22±0.22(Predicted)
外見: crystalline powder
色: White
水溶解度: 水に溶ける。
InChI: InChI=1S/C4H4F2O2/c5-4(6)1-2(4)3(7)8/h2H,1H2,(H,7,8)
InChIKey: KMLMOVWSQPHQME-UHFFFAOYSA-N
SMILES: C1(C(O)=O)CC1(F)F
CAS データベース: 107873 · 107873-03-0(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 5 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 (100%)

安全データ

wgk: 3
ridadr: 3265
hs_code: 2916200090
risk_code: 34
hazard_code: C,Xi
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用2,2-Difluorocyclopropanecarboxylic acid derivative (i.e. 2,2-difluorocyclopropanecarbonyl chloride) is used in Friedel-Crafts reactions with various arenes to prepare aryl 2,2-difluorocyclopropyl ketones.