2-(Ethoxymethylene)propanedinitrile

2-(ETHOXYMETHYLENE)MALONONITRILE · 2-(Ethoxymethylene)propanedinitrile · ononitriL · ETHOXYMETHYLENEMALONITRILE · (Ethoxymethylene)propanedinitrile · usafkf-10 · NSC 27792 · USAF KF-10

https://huagongshe.com/ko/chemical/67152

2-(Ethoxymethylene)propanedinitrile 분자 구조식

식별자 및 물리적 특성

CAS No.	123-06-8
분자식	C6H6N2O
평균 분자량	122.12 g/mol
단동위원소 질량	122.04801281 g/mol
SMILES	CCOC=C(C#N)C#N
InChIKey	OEICGMPRFOJHKO-UHFFFAOYSA-N
PubChem CID	67152
EC No.	204-597-0
DTXSID	DTXSID3059551

화학 및 물리적 성질

XLogP	0.5
극성 표면적	56.8
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	2
무거운 원자 수	9
형식 전하	0
복잡도	182
녹는점	64-66 °C(lit.)
끓는 점	160 °C12 mm Hg(lit.)
밀도	1.2236 (rough estimate)
굴절률	1.4738 (estimate)
인화점	155 °C
저장 조건	Inert atmosphere,Room Temperature
용해도	DMF, DMSO, 에탄올, 메탄올에 용해됨
물리적 상태	액체
색상	무색~황색으로 투명함
용해도	불용성
BRN	1634241
InChI	1S/C6H6N2O/c1-2-9-5-6(3-7)4-8/h5H,2H2,1H3
InChIKey	OEICGMPRFOJHKO-UHFFFAOYSA-N
SMILES	CCO\C=C(\C#N)C#N
NIST	Propanedinitrile, (ethoxymethylene)-(123-06-8)
EPA	Propanedinitrile, (ethoxymethylene)- (123-06-8)

화학적 성질

Off White to Pale Yellow

안전 및 규제

GHS 분류	DangerH301 (23.2%): Toxic if swallowed [Danger Acute toxicity, oral]P233, P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P321, P330, P333+P317, P342+P316, P361+P364, P362+P364, P403, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 56 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 3 (23.2%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	OO3850000
운송 번호(UN)	3439
독성	mouse,LD50,intraperitoneal,50mg/kg (50mg/kg),National Technical Information Service. Vol. AD277-689,
관세 코드	29269090
위험 문구(R)	22-42/43-23/24/25-43-20/21/22-R42/43-R23/24/25-R22
위험 표시	Xn,T,Xi
안전 문구(S)	22-36/37-45-36/37/39-26-36-24/25-S45-S36/37/39-S26-S22
포장분류	III
위험 등급	6.1Acute Tox. 4 OralResp. Sens. 1Skin Sens. 1
F 고인화성물질	21
저장 분류	11 - Combustible Solids

용도

Chemical intermediate.

제조 및 합성 방법

제조 방법

Triethyl orthoformate (67.3 mg, 0.454 mol) and malononitrile (20.0 mg,0.302 mol) were andded to acetic anhydride (77.2 gm, 0.75 moles) and the mixture was refluxed for 4-5 h at 110-140°C. The reaction was monitored by GC. After the reaction is complete, it is cooled to room temperature. Concentrated the mixture at 70°C at reduced pressure to yield crude solid product and the pure product (Ethoxymethylenemalononitrile) was obtained through purified either by vacuum distillation.