5-니트로티오펜-2-CARBOXALDEHYDE

5-Nitrothiophene-2-carboxaldehyde

HCID 78281CAS 4521-33-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=Cc1ccc([N+](=O)[O-])s1
InChIKey: CHTSWZNXEKOLPM-UHFFFAOYSA-N
분자식: C5H3NO3S
평균 분자량: 157.15 g/mol
단동위원소 질량: 156.98336396

개요

structure in first source

이름 및 식별자

우선 이름: 5-Nitrothiophene-2-carboxaldehyde
IUPAC: 5-nitrothiophene-2-carbaldehyde
현지명: 5-니트로티오펜-2-CARBOXALDEHYDE
영어명: 5-NITROTHIOPHENE-2-CARBOXALDEHYDE
분자식: C5H3NO3S
분자량: 157.15

이름 및 동의어

5-Nitrothiophene-2-CarboxaldehydeRefChem:5374664521-33-95-Nitrothiophene-2-carbaldehyde5-Nitro-2-thiophenecarboxaldehyde5-Nitro-thiophene-2-carbaldehydeMFCD000054335-nitro-2-thiophenecarbaldehyde2-Thiophenecarboxaldehyde, 5-nitro-5-nitrothiophene-2-aldehyde5-nitrothiophen aldehydeNB6CXG7SPH

이름 더 보기

5-니트로티오펜-2-CARBOXALDEHYDEAKOS 938535-Nitrothiophene-2-cLABOTEST-BB LT00112375Mefloquineb Impurity 85-Nitrothiophen-2-carbaldehyd5-Nitro-2-thiophennecarbaldehyde

UNII-NB6CXG7SPH5-nitro-2-thiophene-aldehyde5-nitro-2-thiopenecarboxaidehydeThiophenecarboxaldehyde, 5-nitro-LT0046AKOS000282485CS-W013285NSC-168226

데이터베이스 식별자

CAS: 4521-33-9
PubChem CID: 78281
DTXSID: DTXSID00196437
ChEMBL: CHEMBL4870182
UNII: NB6CXG7SPH
EC Number: 224-850-9
Nikkaji: J203H

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 91.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 155

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 75 · 75-77 °C (lit.)
끓는 점: 118 · 118-120 °C(Press: 3-4 Torr)
밀도: 1.534 · 1.534±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 1 %, · 아세톤: 가용성 1%, 투명, 노란색
물리적 상태: 고체
색상: 갈색
수용성: 물에 불용성.
BRN: 120540 · 120540
InChI: InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H
InChIKey: CHTSWZNXEKOLPM-UHFFFAOYSA-N
SMILES: C1(C=O)SC([N+]([O-])=O)=CC=1

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

안전 데이터

wgk: 3
HS 번호: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Nitrothiophene-2-carboxaldehyde is a reagent that is used in the activity of mefloquine-oxazolidine derivatives against multidrug-resistant Mycobacterium tuberculosis.

일반 설명Diastereoselectivity in [4+2] cycloaddition of 1-methoxy-2-methyl-3-(trimethylsiloxy)-1,3-pentadiene with 5-nitro-2-thiophenecarboxaldehyde was investigated.