ブロモジフルオロメチルジエチルホスホネート亜リン酸エステル臭化物

Bromodifluoromethyl diethylphosphonate

HCID 144101CAS 65094-22-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOP(=O)(OCC)C(F)(F)Br
InChIKey: QRADKVYIJIAENZ-UHFFFAOYSA-N
分子式: C5H10BrF2O3P
平均分子量: 267.01 g/mol
単同位体質量: 265.9519

名称と識別子

優先名称: Bromodifluoromethyl diethylphosphonate
IUPAC: 1-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethane
現地名: ブロモジフルオロメチルジエチルホスホネート亜リン酸エステル臭化物
英語名: Diethyl bromodifluoromethanephosphonate
分子式: C5H10BrF2O3P
分子量: 267.01

名称と別名

65094-22-6Diethyl (bromodifluoromethyl)phosphonateBromodifluoromethyl diethylphosphonateDTXSID40215398RefChem:570343DTXCID40137889671-628-6diethyl bromodifluoromethanephosphonatediethyl bromodifluoromethylphosphonateMFCD000691181-[[bromo(difluoro)methyl]-ethoxyphosphoryl]oxyethaneC5H10BrF2O3P

名称をさらに表示

ブロモジフルオロメチルジエチルホスホネート亜リン酸エステル臭化物(ブロモジフルオロメチル)ホスホン酸ジエチルジエチルホスホン酸ブロモジフルオロメチルジエチル (ブロモジフルオロメチル)ホスホナート(ブロモジフルオロメチル)ホスホン酸ジエチル, 97%Diethyl P-(bromodifluoromethyl)phosphonateDiethyl bromodifluoromethanephosphonatBROMODIFLUOROMETHANE DIETHYL PHOSPHATEBromodifluoromethyldiethylphosphonate97%Bromodifluoromethyl diethylphosphonate 97%Diethyl (Bromodifluoromethyl)phosphonate >Diethyl [bromo(difluoro)methyl]phosphonate 97%

(bromodifluoromethyl)phosphonic acid diethyl ester1-[[bromo(difluoro)methyl]-ethoxy-phosphoryl]oxyethanediethyl(bromodifluoromethyl)phosphonate(bromo-difluoro-methyl)-phosphonic acid diethyl esterP-(Bromodifluoromethyl)phosphonic Acid Diethyl Ester; (Bromodifluoromethyl)phosphonic Acid Diethyl Ester;Phosphonic acid, (bromodifluoromethyl)-, diethyl esterSCHEMBL263167CHEMBL5181377

データベース識別子

CAS: 65094-22-6
PubChem CID: 144101
DTXSID: DTXSID40215398
ChEMBL: CHEMBL5181377
EC Number: 671-628-6
Nikkaji: J519.139D

物性

構造計算による物性

XLogP: 1.8
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 5
重原子数: 12
形式電荷: 0
複雑度: 178

物理化学的性質

沸点: 40 · 40-41 °C/0.05 mmHg (lit.)
比重(密度): 1.503 g/mL · 1.503 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.417(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム、酢酸エチル
外見: 液体
比重: 1.503 · 1.503
色: 無色
水溶解度: 混和しないか、水に混ざりにくい。
BRN: 1944045 · 1944045
InChI: InChI=1S/C5H10BrF2O3P/c1-3-10-12(9,11-4-2)5(6,7)8/h3-4H2,1-2H3
InChIKey: QRADKVYIJIAENZ-UHFFFAOYSA-N
SMILES: P(=O)(OCC)(OCC)C(F)(F)Br
CAS データベース: 65094 · 65094-22-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (54.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 11 reports by companies from 7 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (54.5%)

安全データ

wgk: 3
tsca: No
ridadr: 3278
hs_code: 29319090
risk_code: 21/22-36/38-38-36
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-60-37-23
hazard_class: IRRITANT, IRRITANT-HARMFUL
packing_group: III
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用Efficient difluoroalkylation of aryl boronic acids via palladium catalysis. Novel, moisture-stable bromodifluoromethylated phosphonate, ester, and amide. Efficient coupling with aryl boronic acids via Pd catalysis.