디에톡시포스피닐이소시아네이트

Phosphorisocyanatidic acid, diethyl ester

HCID 580184

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 20039-33-2
표준 SMILES: CCOP(=O)(N=C=O)OCC
InChIKey: BSCBJDQIQBYMBT-UHFFFAOYSA-N
분자식: C5H10NO4P
평균 분자량: 179.11 g/mol
단동위원소 질량: 179.0347448

개요

structure given in first source

이름 및 식별자

우선 이름: Phosphorisocyanatidic acid, diethyl ester
IUPAC: 1-[ethoxy(isocyanato)phosphoryl]oxyethane
현지명: 디에톡시포스피닐이소시아네이트
영어명: DIETHOXYPHOSPHINYL ISOCYANATE
분자식: C5H10NO4P
분자량: 179.11

이름 및 동의어

20039-33-2Diethoxyphosphoryl isocyanatePhosphorisocyanatidic acid, diethyl esterDEPICRefChem:133361Diethyl isocyanatidophosphateDiethoxyphosphinyl isocyanate1-[ethoxy(isocyanato)phosphoryl]oxyethaneDiethyl isocyanatophosphateMFCD00075544Diethyl phosphorisocyanatidateBRN 0387642

이름 더 보기

디에톡시포스피닐이소시아네이트diethoxyphosphorylisocyanatediethoxyphosphorylimino-keto-methanephosphorisocyanatidicacid,diethylester1-(ethoxy-isocyanatophosphoryl)oxyethane1-(ethoxy-isocyanato-phosphoryl)oxyethane

Diethyl isocyanatidophosphate #SCHEMBL1137597Diethyl phosphor(isocyanatidate)DTXSID20942039ALBB-015024AKOS005174969

데이터베이스 식별자

CAS: 20039-33-2
PubChem CID: 580184
DTXSID: DTXSID20942039
EC Number: 626-051-4
Nikkaji: J526.409J

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 65 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 11
형식 전하: 0
복잡도: 189

물리화학적 성질

끓는 점: 85 · 85-87 °C10 mm Hg(lit.)
밀도: 1.165 g/mL · 1.165 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.416(lit.)
인화점: 119 °F · 119 °F
물리적 상태: 액체
색상: 무색
InChI: 1S/C5H10NO4P/c1-3-9-11(8,6-5-7)10-4-2/h3-4H2,1-2H3
InChIKey: BSCBJDQIQBYMBT-UHFFFAOYSA-N
SMILES: CCOP(=O)(OCC)N=C=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
rtecs: TD1250000
ridadr: UN 3080 6.1/PG 2
독성: mouse,LD50,oral,4080mg/kg (4080mg/kg),Ecotoxicology and Environmental Safety. Vol. 17, Pg. 258, 1989.
HS 번호: 2931499090
risk_code: 10-20/21/22-36/37/38
hazard_code: Xn
safety_code: 16-23-26-28-36/37/39
포장분류: III
위험 등급: 3.2
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Flam. Liq. 3Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도Diethoxyphosphinyl Isocyanate is an intermediate for organic synthesis. Diethoxyphosphinyl Isocyanate is toxic, cytogenetic and embryotoxic to different mice strains.

일반 설명Diethoxyphosphinyl isocyanate is an isocyanate derivative. It has been investigated for its performance as film forming electrolyte additive in propylene carbonate (PC) and EC/EMC-based electrolytes.

제조 방법 · 1건

A solution of diethyl phosphoramidate (30.6 g, 0.2 mol) in tetrachloromethane (50 mL) was slowly added dropwise with stirring and efficient external cooling to a solution of oxalyl chloride (27.9 g, 0.22 mol) in the same solvent (150 mL). The reaction temperature was kept at -5 to 0 °C. After completion of the addition, the temperature of the mixture was slowly increased to 50 °C and this was maintained for 1 h. The mixture was then cooled to room temperature, filtered, and concentrated in vacuo. The residual liquid product was distilled in vacuo (bp 85–87 °C/10 Torr); yield 22.9 g (64%).