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(Diethoxyphosphinyl)acetic acid

HCID 36704
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기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
3095-95-2
표준 SMILES
CCOP(=O)(CC(=O)O)OCC
InChIKey
DVQMPWOLBFKUMM-UHFFFAOYSA-N
분자식
C6H13O5P
평균 분자량
196.14 g/mol
단동위원소 질량
196.05006015

이름 및 식별자

우선 이름
(Diethoxyphosphinyl)acetic acid
IUPAC
2-diethoxyphosphorylacetic acid
영어명
Diethylphosphonoacetic acid
분자식
C6H13O5P
분자량
196.14

이름 및 동의어

3095-95-2DIETHYL PHOSPHONOACETATE(Diethoxyphosphinyl)acetic acidNSC-2722816L31G8862ZRefChem:1050847608-560-32-(Diethoxyphosphoryl)acetic acidDiethylphosphonoacetic acid2-diethoxyphosphorylacetic acidDiethyl CarboxymethylphosphonateAcetic acid, 2-(diethoxyphosphinyl)-
이름 더 보기
NSC 272281Diethyl sulfonic acidVenadaparib Impurity 39Mirogabalin Impurity 60acetyl diethyl phosphateDiethylphosphoacetic acid2-diethoxyphosphorylacetate(diethoxyphosphoryl)acetate
MFCD00192032(Diethoxyphosphoryl)acetic acid2-(Diethoxyphosphinyl)acetic acidAcetic acid, (diethoxyphosphinyl)-diethoxyphosphorylacetic acidNSC2722812-(diethyl phosphono)acetic acidDiethylphosphonoacetic acid, 95%

데이터베이스 식별자

CAS
3095-95-2
PubChem CID
36704
DTXSID
DTXSID10953093
UNII
6L31G8862Z
EC Number
608-560-3
Nikkaji
J80.636F

물성

구조 계산 물성보충 중

XLogP
-0.2
극성 표면적
72.8 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
5
회전 가능 결합 수
6
무거운 원자 수
12
형식 전하
0
복잡도
180

물리화학적 성질

끓는 점
150 °C/0.05 · 150 °C/0.05 mmHg (lit.)
밀도
1.22 g/mL · 1.220 g/mL at 25 °C (lit.)
굴절률
20 · n20/D 1.445(lit.)
인화점
230 °F · >230 °F
저장 조건
Keep in dark place,Sealed in dry,Room Temperature
물리적 상태
점성 액체
산도 계수 (pKa)
3.48 · 3.48±0.10(Predicted)
Specific Gravity
1.22 · 1.220
색상
무색~황색으로 투명함
InChI
InChI=1S/C6H13O5P/c1-3-10-12(9,11-4-2)5-6(7)8/h3-5H2,1-2H3,(H,7,8)
InChIKey
DVQMPWOLBFKUMM-UHFFFAOYSA-N
SMILES
C(O)(=O)CP(OCC)(OCC)=O

화학적 성질

clear colorless to yellow viscous liquid

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (87.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 06-05-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/5850
Hazard Classes and CategoriesAcute Tox. 4 (87.8%)

안전 데이터

wgk
3
HS 번호
29319090
risk_code
22-36/37/38
hazard_code
Xn
safety_code
37/39-26
Hazard Classifications
Acute Tox. 4 Oral
스토리지 클래스
10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

개요Diethylphosphonoacetic Acid (DPA) is a Horner-Wadsworth-Emmons (HWE) reagent. The mixed anhydride of trifluoroacetic acid—diethylphosphonoacetic acid Treat a 21-hydroxy-20-keto steroid leads directly to cardenolides by an intramolecular Horner-Emmons reaction. It could also used as a dummy template to prepare a molecularly imprinted polymer for use as an artificial receptor for organophosphorus pesticides (OPPs)[1-3].

용도Diethylphosphonoacetic Acid is a reagent that is used for enantioselective preparation of α-phosphoryl-α,β-unsatd.-δ-aryl-δ-lactones from nonracemic β-hydroxyaldehydes and their conversion to α-methylene-δ-aryl-δ-lactones.

제조 방법 · 1건

생산 방법Diethylphosphonoacetic acid is synthesised using triethyl phosphonoacetate as a raw material by chemical reaction. The specific synthesis steps are as follows:After dissolving triethyl phosphonoacetate (1.7 g, 7.5 mmol) in ethanol / water (15 mL ie 14: 1) at room temperature, potassium hydroxide (424.2 mg, 7.56 mmol, ) 6597-4400) was added and stirred at room temperature. The reaction was neutralized with 1N HCl to pH 4, the ethanol was removed by distillation under reduced pressure, diluted with chloroform (20 mL), washed with water (10 mL) and saturated brine (10 mL). The separated organic layer was dried over anhydrous sodium sulfate, filtered and distilled under reduced pressure to obtain 2-(diethoxyphosphoryl)acetic acid 4 (1.48 gm, 100percent).

상·하류 제품 정보

상류 원료

디에틸포스포노아세트산에틸에스테르클로로아세트산트리에틸 아인산염물수산화칼륨

관련 반응

97건
반응 기록 만들기
HRID 38515 반응식
HRID 38515반응물로uspto-grants-2013_09
HRID 48320 반응식
HRID 48320반응물로uspto-grants-2004_03
HRID 51595 반응식
HRID 51595반응물로uspto-grants-2004_03
HRID 52872 반응식
HRID 52872반응물로uspto-grants-1997_04
HRID 93018 반응식
HRID 93018반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 97897 반응식
HRID 97897반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 155493 반응식
HRID 155493반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 167284 반응식
HRID 167284반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
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하류 제품

Diethyl vinylphosphonate4-메틸펜트-2-에노산Methyl diethylphosphonoacetateMonoethyl fumarateDiethyl (benzyloxycarbonylmethyl)phosphonate, 98 %알릴디에틸포스포노아세테이트