CAS 4498-72-0 1-(1H-indazol-3-yl)ethan-1-one (HCID 15684169)

기본 정보

CAS: 4498-72-0
표준 SMILES: CC(=O)c1n[nH]c2ccccc12
InChIKey: BJEQUPDOOXOTLG-UHFFFAOYSA-N
분자식: C9H8N2O
평균 분자량: 160.17 g/mol
단동위원소 질량: 160.06366288

이름 및 식별자

우선 이름: 1-(1H-indazol-3-yl)ethan-1-one
IUPAC: 1-(1H-indazol-3-yl)ethanone
현지명: 1-(1H-인다졸-3-YL)에타논
영어명: 1-(1H-Indazol-3-yl)ethanone
분자식: C9H8N2O
분자량: 160.17

이름 및 동의어

4498-72-01-(1H-indazol-3-yl)ethan-1-oneDTXSID20576833RefChem:222645DTXCID80527604675-024-31-(1H-indazol-3-yl)ethanone3-AcetylindazoleMFCD08234921Acetylindazolacetyl indazole1-(1h-indazol-3-yl)-ethanone

이름 더 보기

1-(1H-인다졸-3-YL)에타논3-Acetyl-1H-indazole3-Acetylindazole(WX626026)1-(indazol-3-yl)ethan-1-oneEthanone, 1-(1H-indazol-3-yl)- (9CI)

3-acetyl indazoleEthanone, 1-(1H-indazol-3-yl)-1-(1H-Indazole-3-Yl)EthanoneSCHEMBL217086SCHEMBL2013950SCHEMBL2016070SCHEMBL2016414SCHEMBL2018265

데이터베이스 식별자

CAS: 4498-72-0
PubChem CID: 15684169
DTXSID: DTXSID20576833
EC Number: 675-024-3
Nikkaji: J80.847D

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 193

물리화학적 성질

녹는점: 182 °C · 182 °C
끓는 점: 348.8 · 348.8±15.0 °C(Predicted)
밀도: 1.264 · 1.264±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 11.87 · 11.87±0.40(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.