디에틸(2-시아노에틸)포스포네이트95

Diethyl (2-cyanoethyl)phosphonate

HCID 82369CAS 10123-62-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOP(=O)(CCC#N)OCC
InChIKey: LDOZIDLMPNCNDI-UHFFFAOYSA-N
분자식: C7H14NO3P
평균 분자량: 191.16 g/mol
단동위원소 질량: 191.07113031

이름 및 식별자

우선 이름: Diethyl (2-cyanoethyl)phosphonate
IUPAC: 3-diethoxyphosphorylpropanenitrile
현지명: 디에틸(2-시아노에틸)포스포네이트95
영어명: DIETHYL (2-CYANOETHYL)PHOSPHONATE 95
분자식: C7H14NO3P
분자량: 191.16

이름 및 동의어

Diethyl (2-cyanoethyl)phosphonateDiethyl 2-cyanoethanephosphonateNSC 43781NSC 74863Phosphonic acid, (2-cyanoethyl)-, diethyl ester2-Cyanoethanephosphonic acid diethyl esterAI3-16155EINECS 233-327-4beta-(Diethoxyphosphinyl)propionitrileEthanephosphonic acid, 2-cyano-, diethyl esterBRN 1775584DTXSID80143803

이름 더 보기

디에틸(2-시아노에틸)포스포네이트95Diethyl 2-cyanoethanephosphona3-(Diethylphosphono)propionitrileDIETHYL (2-CYANOETHYL)PHOSPHONATE 95

4-04-00-03620 (Beilstein Handbook Reference)RefChem:133367DTXCID0066294233-327-410123-62-33-diethoxyphosphorylpropanenitrilePhosphonic acid, P-(2-cyanoethyl)-, diethyl esterMFCD00013825

데이터베이스 식별자

CAS: 10123-62-3
PubChem CID: 82369
DTXSID: DTXSID80143803
EC Number: 233-327-4
Nikkaji: J43.004H

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 59.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 12
형식 전하: 0
복잡도: 198

물리화학적 성질

끓는 점: 110 °C/0.1 · 110 °C/0.1 mmHg (lit.)
밀도: 1.08 g/mL · 1.08 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.4380(lit.)
인화점: 230 °F · >230 °F
저장 조건: Store at room temperature
InChI: 1S/C7H14NO3P/c1-3-10-12(9,11-4-2)7-5-6-8/h3-5,7H2,1-2H3
InChIKey: LDOZIDLMPNCNDI-UHFFFAOYSA-N
SMILES: CCOP(=O)(CCC#N)OCC

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 40 reports by companies from 3 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
rtecs: KI6650000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도Diethyl (2-cyanoethyl)phosphonate, is a useful reactant used in various chemical synthesis such as in synthesis of lipophilic oxoamides with activity against phospholipase A2, Triose phosphate isomerase of muscle inhibitors, and also in base-catalyzed stereospecific anti-Markovnikov addition.