4-Methoxy-2-nitrobenzaldehyde

HCID 357691CAS 22996-21-0

기본 정보

표준 SMILES: COc1ccc(C=O)c([N+](=O)[O-])c1
InChIKey: KLTDQLIGNSBZPO-UHFFFAOYSA-N
분자식: C8H7NO4
평균 분자량: 181.15 g/mol
단동위원소 질량: 181.0375077

이름 및 식별자

우선 이름: 4-Methoxy-2-nitrobenzaldehyde
IUPAC: 4-methoxy-2-nitrobenzaldehyde
영어명: 4-METHOXY-2-NITRO-BENZALDEHYDE
분자식: C8H7NO4
분자량: 181.15

이름 및 동의어

4-methoxy-2-nitrobenzaldehyde22996-21-0DTXSID30326801RefChem:99579DTXCID20277914685-569-94-Methoxy-2-nitro-benzaldehydeMFCD00024254BENZALDEHYDE, 4-METHOXY-2-NITRO-2-NITRO-4-METHOXYBENZALDEHYDE4-Mehtyl-2-Nitro-BenzaldehydeNSC617208

이름 더 보기

4-METHOXY-2-NITRO-BENZALDEHYDE ISO 9001：2015 REACH4-Formyl-3-nitroanisole, 2-Formyl-5-methoxynitrobenzene

4-Methoxy-2-nitrobenzaL2-nitro-4-methoxy benzaldehydeSCHEMBL1572278CHEMBL1994608CL8363SBB052192AKOS005257256AB01428

데이터베이스 식별자

CAS: 22996-21-0
PubChem CID: 357691
DTXSID: DTXSID30326801
ChEMBL: CHEMBL1994608
EC Number: 685-569-9
Nikkaji: J2.363.174A

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 72.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 201

물리화학적 성질

녹는점: 95.5 · 95.5-96 °C(Solv: chloroform (67-66-3); ligroine (8032-32-4))
끓는 점: 354.7 · 354.7±27.0 °C(Predicted)
밀도: 1.322 · 1.322±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 가루
색상: 노란색

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

안전 데이터

HS 번호: 2913000090
hazard_code: Xi

화학 및 산업

응용 분야 · 1건

용도4-Methoxy-2-nitrobenzaldehyde is soluble in both water and ethanol. Its uses include the study of enzyme inhibition and regulation of gene expression. As an inhibitor of drug-metabolizing enzymes, it binds to the active site of the enzyme and impedes its catalytic function. In addition, it is an important tool for studying the regulation of gene expression.