에틸-3-시아노-3-페닐피루베이트97

Ethyl 3-cyano-3-phenylpyruvate

HCID 22845CAS 6362-63-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C(=O)C(C#N)c1ccccc1
InChIKey: YWNRATDDUSMBPR-UHFFFAOYSA-N
분자식: C12H11NO3
평균 분자량: 217.22 g/mol
단동위원소 질량: 217.07389321

이름 및 식별자

우선 이름: Ethyl 3-cyano-3-phenylpyruvate
IUPAC: ethyl 3-cyano-2-oxo-3-phenylpropanoate
현지명: 에틸-3-시아노-3-페닐피루베이트97
영어명: ETHYL-3-CYANO-3-PHENYLPYRUVATE 97
분자식: C12H11NO3
분자량: 217.22

이름 및 동의어

Ethyl 3-cyano-3-phenylpyruvateRefChem:594931228-844-76362-63-6Ethyl 3-cyano-2-oxo-3-phenylpropanoateEthyl phenylcyanopyruvateAI3-15927Cyanophenylpyruvic acid ethyl esterEthyl cyanophenylpyruvateETHYL-3-CYANO-3-PHENYLPYRUVATE 97MFCD00019801PYRUVIC ACID, CYANOPHENYL-, ETHYL ESTER

이름 더 보기

에틸-3-시아노-3-페닐피루베이트97cyanophenyl-pyruvicaciethylestercyanophenylpyruvicacidethylesterETHYL-3-CYANO-3-PHENYLPYRUVATE 973-(1-cyano-1-cyclohexa-2,4-dienyl)-2-oxopentanoate

Ethyl .alpha.-cyanophenylpyruvateethyl 3-cyano-2-oxo-3-phenyl-propanoateF0835-0038WLN: NCR X1V1UNO2Ethyl3-cyano-3-phenylpyruvateorb1698627SCHEMBL7358766Benzenepropanoic acid, beta-cyano-alpha-oxo-, ethyl ester

데이터베이스 식별자

CAS: 6362-63-6
PubChem CID: 22845
DTXSID: DTXSID201289332
EC Number: 228-844-7
Nikkaji: J49.679K

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 67.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 5
무거운 원자 수: 16
형식 전하: 0
복잡도: 309

물리화학적 성질

녹는점: 124 · 124-128 °C (lit.)
물리적 상태: solid
InChI: 1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKey: YWNRATDDUSMBPR-UHFFFAOYSA-N
SMILES: CCOC(=O)C(=O)C(C#N)c1ccccc1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

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

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.