(1-에톡시에틸아이덴)말로노니트릴

(1-Ethoxyethylidene)malononitrile

HCID 79450CAS 5417-82-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(C)=C(C#N)C#N
InChIKey: BOSVWXDDFBSSIZ-UHFFFAOYSA-N
분자식: C7H8N2O
평균 분자량: 136.15 g/mol
단동위원소 질량: 136.06366288

이름 및 식별자

우선 이름: (1-Ethoxyethylidene)malononitrile
IUPAC: 2-(1-ethoxyethylidene)propanedinitrile
현지명: (1-에톡시에틸아이덴)말로노니트릴
영어명: (1-Ethoxyethylidene)malononitrile
분자식: C7H8N2O
분자량: 136.15

이름 및 동의어

5417-82-3(1-Ethoxyethylidene)malononitrile2-(1-ethoxyethylidene)propanedinitrilePropanedinitrile, (1-ethoxyethylidene)-(1-Ethoxyethylidene)propanedinitrileDG9PY6W3QKEINECS 226-521-5NSC 11585BRN 0906913Propanedinitrile, 2-(1-ethoxyethylidene)-NSC-11585DTXSID1063855

이름 더 보기

(1-에톡시에틸아이덴)말로노니트릴(1-Ethoxyethylidene)Malonitrile(1-ethoxyethylidene)-malononitril1-CYANO-2-ETHOXY-1-PROPENYL CYANIDE2-Cyano-3-ethoxy-3-Methylacrylonitrileα-Cyano-β-methyl-β-ethoxyacrylonitrile

4-03-00-01196 (Beilstein Handbook Reference)RefChem:68123DTXCID8041616Malononitrile, (1-ethoxyethylidene)-(6CI,7CI,8CI)226-521-5InChI=1/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H2-(1-Ethoxyethylidene)malononitrile1-Ethoxyethylidenemalononitrile

데이터베이스 식별자

CAS: 5417-82-3
PubChem CID: 79450
DTXSID: DTXSID1063855
UNII: DG9PY6W3QK
EC Number: 226-521-5
Nikkaji: J217.994F

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 56.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 217

물리화학적 성질

녹는점: 90 · 90-92 °C(lit.)
끓는 점: 250.42 °C · 250.42°C (rough estimate)
밀도: 1.1778 · 1.1778 (rough estimate)
굴절률: 1.5769 · 1.5769 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 디클로로메탄에 용해됨
물리적 상태: 결정성 분말 및 덩어리
색상: 흰색에서 베이지색
InChI: InChI=1S/C7H8N2O/c1-3-10-6(2)7(4-8)5-9/h3H2,1-2H3
InChIKey: BOSVWXDDFBSSIZ-UHFFFAOYSA-N
SMILES: C(#N)/C(=C(/OCC)\C)/C#N
EPA: Propanedinitrile, (1-ethoxyethylidene)- (5417-82-3)

화학적 성질

white to beige crystalline powder and chunks

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Propanedinitrile, (1-ethoxyethylidene)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: TY1510000
ridadr: UN 3439 6.1/PG 3
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-28-36/37/39-45
포장분류: III
위험 등급: 6.1(b)
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

용도 및 제조

General Manufacturing InformationPropanedinitrile, 2-(1-ethoxyethylidene)-: ACTIVE

응용 분야

용도(1-Ethoxyethylidene)malononitrile was used in the synthesis of benzyl 5-amino-4-cyano-3-methyl-1H pyrazole-1-carboxylate and 2-amino-6-mercaptopyridine-3,5-dicarbonitrile derivatives.

일반 설명(1-Ethoxyethylidene)malononitrile is also referred as 2-(1-ethoxyethylidene)malononitrile.