기본 정보
- 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
이름 더 보기
데이터베이스 식별자
- CAS
3095-95-2- PubChem CID
- 36704
- DTXSID
DTXSID10953093- UNII
- 6L31G8862Z
- EC Number
- 608-560-3
- Nikkaji
- J80.636F
물성
구조 계산 물성
- 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
GHS 분류
GHS Classification
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
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
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
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
하류 제품
공급사50 곳
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