CAS 95882-33-0 3-Cyclopentyl-3-oxopropanenitrile (HCID 13592118)

기본 정보

CAS: 95882-33-0
표준 SMILES: N#CCC(=O)C1CCCC1
InChIKey: FOCJXECLIBAZSA-UHFFFAOYSA-N
분자식: C8H11NO
평균 분자량: 137.18 g/mol
단동위원소 질량: 137.08406397

이름 및 식별자

우선 이름: 3-Cyclopentyl-3-oxopropanenitrile
IUPAC: 3-cyclopentyl-3-oxopropanenitrile
현지명: 3-사이클로펜틸-3-옥소-프로피오니트릴
영어명: 3-Cyclopentyl-3-oxo-propionitrile
분자식: C8H11NO
분자량: 137.18

이름 및 동의어

3-cyclopentyl-3-oxopropanenitrile95882-33-0DTXSID50544560RefChem:500873DTXCID90495345829-722-13-CYCLOPENTYL-3-OXO-PROPIONITRILEMFCD041143913-cyclopentyl-3-oxopropionitrile3-cyclopentyl-3-oxo-propanenitrileSCHEMBL57349935XBB3YB25

이름 더 보기

3-사이클로펜틸-3-옥소-프로피오니트릴Ruxolitinib Impurity 182β-Oxo-cyclopentanepropanenitrileb-Oxo-cyclopentanepropanenitrileCyclopentanepropanenitrile, β-oxo-Cyclopentanepropanenitrile, .beta.-oxo-3-Cyclopentyl-3-oxo-propionitrile - C10418

CHEMBL4593178beta-OxocyclopentanepropanenitrileFOCJXECLIBAZSA-UHFFFAOYSA-NAKOS009236565FC51977PB32362SY042272WS-01519

데이터베이스 식별자

CAS: 95882-33-0
PubChem CID: 13592118
DTXSID: DTXSID50544560
ChEMBL: CHEMBL4593178
UNII: 35XBB3YB25
EC Number: 829-722-1

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 40.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 171

물리화학적 성질

끓는 점: 229.5 · 229.5±13.0 °C(Predicted)
밀도: 1.056 · 1.056±0.06 g/cm3(Predicted)
저장 조건: 2 · Storage temp. 2-8°C
산도 계수 (pKa): 9.77 · 9.77±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]；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, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 2 reports by companies from 2 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.