디에틸2-(2-시아노에틸)말로네이트

Diethyl (2-cyanoethyl)malonate

HCID 87005CAS 17216-62-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C(CCC#N)C(=O)OCC
InChIKey: YJJLOESDBPRZIP-UHFFFAOYSA-N
분자식: C10H15NO4
평균 분자량: 213.23 g/mol
단동위원소 질량: 213.10010796

이름 및 식별자

우선 이름: Diethyl (2-cyanoethyl)malonate
IUPAC: diethyl 2-(2-cyanoethyl)propanedioate
현지명: 디에틸2-(2-시아노에틸)말로네이트
영어명: Diethyl 2-(2-cyanoethyl)malonate
분자식: C10H15NO4
분자량: 213.23

이름 및 동의어

17216-62-5Diethyl (2-cyanoethyl)malonateDTXSID30169210EINECS 241-260-7RefChem:587006DTXCID7091701241-260-7Diethyl 2-(2-cyanoethyl)malonatediethyl 2-(2-cyanoethyl)propanedioate1,3-diethyl 2-(2-cyanoethyl)propanedioateMFCD00001966Propanedioic acid, (2-cyanoethyl)-, diethyl ester

이름 더 보기

디에틸2-(2-시아노에틸)말로네이트Diethyl 2-cyanomalonateDK583DKSI155DKFELEX0146TIMTEC-BB SBB000530DIETHYL 2-(2-CYANOETDiethyl (2-Cyanoethyl)malonate >4,4-bis(ethoxycarbonyl)butyronitrile

Diethyl 2-(2-cyanoethyl)-malonate2-cyanoethylmalonic acid diethyl esterdiethyl 2-(2-cyanoethyl)propane-1,3-dioate2-CyanoethylmDIETHYL2-(2-CYANOETHYL)MALONATE(2-Cyanoethyl)malonic Acid Diethyl Ester4,4-DicarbethoxybutyronitrileDiethyl 2-(cyanoethyl)malonate

데이터베이스 식별자

CAS: 17216-62-5
PubChem CID: 87005
DTXSID: DTXSID30169210
EC Number: 241-260-7
Nikkaji: J208.272A

물성

구조 계산 물성

XLogP: 1
극성 표면적: 76.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 8
무거운 원자 수: 15
형식 전하: 0
복잡도: 248

물리화학적 성질

끓는 점: 115 · 115-118 °C2 mm Hg(lit.)
밀도: 1.078 g/mL · 1.078 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.436(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
산도 계수 (pKa): 12.15 · 12.15±0.59(Predicted)
색상: 무색~연황색
BRN: 1790237 · 1790237
InChI: 1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3
InChIKey: YJJLOESDBPRZIP-UHFFFAOYSA-N
SMILES: CCOC(=O)C(CCC#N)C(=O)OCC
NIST: 2 · Diethyl 2-(2-cyanoethyl)-malonate(17216-62-5)

화학적 성질

CLEAR COLORLESS TO LIGHT YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
ridadr: 3276
HS 번호: 29269095
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 36-26
포장분류: III
위험 등급: 6.1
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 10 - Combustible liquids