4-니트로인다논

4-Nitroindan-1-one

HCID 90563CAS 24623-25-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1CCc2c1cccc2[N+](=O)[O-]
InChIKey: QIIWEVWPOBNGLP-UHFFFAOYSA-N
분자식: C9H7NO3
평균 분자량: 177.16 g/mol
단동위원소 질량: 177.04259308

이름 및 식별자

우선 이름: 4-Nitroindan-1-one
IUPAC: 4-nitro-2,3-dihydroinden-1-one
현지명: 4-니트로인다논
영어명: 4-Nitroindanone
분자식: C9H7NO3
분자량: 177.16

이름 및 동의어

4-Nitroindan-1-oneEINECS 246-367-2DTXSID90179370NSC 225091RefChem:525958DTXCID20101861246-367-224623-25-44-Nitroindanone4-NITRO-1-INDANONE4-nitro-2,3-dihydro-1H-inden-1-one4-nitro-2,3-dihydroinden-1-one

이름 더 보기

4-니트로인다논2,3-Dihydro-4-nitro-1H-inden-1-one2-(2,5-dimethylphenoxy)-1-cyclohexanone

4-Nitro-indan-1-one2,3-Dihydro-4-nitroinden-1-one1H-Inden-1-one, 2,3-dihydro-4-nitro-MFCD06656901887RZ2KVC6NSC-225091NSC2250914-nitroindane-1-one

데이터베이스 식별자

CAS: 24623-25-4
PubChem CID: 90563
DTXSID: DTXSID90179370
ChEMBL: CHEMBL146241
UNII: 887RZ2KVC6
EC Number: 246-367-2
Nikkaji: J20.948A

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 62.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 246

물리화학적 성질

녹는점: 104 · 104-105 °C
끓는 점: 332.9 · 332.9±31.0 °C(Predicted)
밀도: 1.396 · 1.396±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
InChI: InChI=1S/C9H7NO3/c11-9-5-4-6-7(9)2-1-3-8(6)10(12)13/h1-3H,4-5H2
InChIKey: QIIWEVWPOBNGLP-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C([N+]([O-])=O)=CC=C2)CC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P261, P264, P264+P265, P270, P271, P280, 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

HS 번호: 2914790090
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 2건

개요4-Nitroindanone (4-Nitro-1-indanone) is an important chemical reagent used as a raw material in organic synthesis for the preparation of other cyclic compounds. In biology, it can inhibit the cysteine protease thioredoxin reductase and also interacts with cardiac potassium channels and is cytotoxic to human erythrocytes. In a rat model of atrial fibrillation, 4-nitro-1-indanone was found to have antiarrhythmic properties.

용도4-Nitroindanone is a versatile building block, capable of undergoing microwave-assisted oxidation to form ninhydrins. 4-Nitroindanone also has pharmaceutical relevance, as its thiosemicarbazone derivative has anti-Trypanosoma cruzi properties.