기본 정보
- 표준 SMILES
CCOC(=O)CP(=O)(OCC)OCC- InChIKey
GGUBFICZYGKNTD-UHFFFAOYSA-N- 분자식
- C8H17O5P
- 평균 분자량
- 224.19 g/mol
- 단동위원소 질량
- 224.08136027
이름 및 식별자
- 우선 이름
- Triethyl phosphonoacetate
- IUPAC
- ethyl 2-diethoxyphosphorylacetate
- 현지명
- 디에틸포스포노아세트산에틸에스테르
- 영어명
- Triethyl phosphonoacetate
- 분자식
- C8H17O5P
- 분자량
- 224.19
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
867-13-0- PubChem CID
- 13345
- DTXSID
DTXSID4041573- ChEMBL
CHEMBL3185304- UNII
- 022826171T
- EC Number
- 212-757-6
- Nikkaji
- J54.207E
물성
구조 계산 물성
- XLogP
- 0.5
- 극성 표면적
- 61.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 206
실험 및 물리화학적 성질
Food Contact Substances
FCS -> FDA Cumulative Estimated Daily Intake (CEDI)
FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
물리화학적 성질
- 녹는점
- -24 °C · -24°C
- 끓는 점
- 142 · 142-145 °C9 mm Hg(lit.)
- 밀도
- 1.13 g/mL · 1.13 g/mL at 25 °C(lit.)
- 증기압
- 0.61 Pa · 0.61Pa at 25℃
- 굴절률
- 20 · n20/D 1.431(lit.)
- 인화점
- 165 °C · 165°C
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 액체
- Specific Gravity
- 1.13 · 1.130
- 색상
- 투명한
- 수용성
- 물과 약간 섞임.
- BRN
- 1343714 · 1343714
- InChI
- 1S/C8H17O5P/c1-4-11-8(9)7-14(10,12-5-2)13-6-3/h4-7H2,1-3H3
- InChIKey
- GGUBFICZYGKNTD-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CP(=O)(OCC)OCC
- LogP
- 1.13 at · 1.13 at 30℃
- EPA
- Acetic acid, (diethoxyphosphinyl)-, ethyl ester (867-13-0)
화학적 성질
Triethyl phosphonoacetate is Colorless to light yellow liqui
안전 및 규제
GHS 분류
GHS Classification
Warning
H315 (22.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 70 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Acetic acid, (diethoxyphosphinyl)-, ethyl ester
Regulation (EC) No 1935/2004 (amended)
Status: Active Update: 19-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/11013
Acetic acid, (diethoxyphosphinyl)-, ethyl ester: 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.
독성 정보
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AG9800000
- ridadr
- UN 3082 9/PG 3
- HS 번호
- 29310095
- risk_code
- 51/53-36/37/38
- hazard_code
- N,Xi,Xn
- safety_code
- 61-37/39-26-36
- 포장분류
- III
- 위험 등급
- 9
- 기존화학 물질
- 2000-3-1636
- 위험 참고 사항
- Harmful
- Hazard Classifications
- Eye Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
응용 분야
개요Triethyl phosphonoacetate is a reagent for organic synthesis used in the Horner-Wadsworth-Emmons reaction (HWE) or the Horner-Emmons modification. This compound can be added dropwise to sodium methoxide solution to prepare a phosphonate anion. It has an acidic proton that can easily be abstracted by a weak base. When used in an HWE reaction with a carbonyl, the resulting alkene formed is usually the E alkene and is generated with excellent regioselectivity. It can synthesize β-Keto Phosphonates via an acylation reaction of triethyl phosphonoacetate with carboxylic acid chlorides in the presence of magnesium chloride-triethylamine followed by decarbethoxylation. Acylation of triethyl phosphonoacetate using magnesium ethoxide affords acyl phosphonoacetates, which, on treatment with catalytic p-TsOH in water, are converted into 2-aryl-2-oxoalkylphosphonates[1-2].
용도Triethyl phosphonoacetate serves as a reactant used in Horner-Wadsworth-Emmons reactions, Tsuji-Trost type reactions, Intramolecular Heck-type cyclization and isomerizations and Intramolecular aryne-ene reactions. In Horner-Wadsworth-Emmons reaction, it is utilized as a reagent to prepare chiral 2-methylcyclopropanecarboxylic acid from (S)-propylene oxide.
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