5-Methoxy-2-nitrobenzaldehyde

HCID 230371CAS 20357-24-8

기본 정보

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

이름 및 식별자

우선 이름: 5-Methoxy-2-nitrobenzaldehyde
IUPAC: 5-methoxy-2-nitrobenzaldehyde
영어명: 5-Methoxy-2-nitrobenzaldehyde
분자식: C8H7NO4
분자량: 181.15

이름 및 동의어

5-Methoxy-2-nitrobenzaldehydeDTXSID70282255RefChem:536663DTXCID70233409800-835-820357-24-8Benzaldehyde, 5-methoxy-2-nitro-5-methoxy-2-nitro-benzaldehydeMFCD004564985-methoxy-2-nitrobezaldehyde3-methoxy-6-nitrobenzaldehydeAKOS006222480

이름 더 보기

m-Anisaldehyde, 6-nitro-N-(3-bromo-7-fluoro-9H-fluoren-2-yl)acetamide5-Methoxy-2-nitrobenzaldehyde ISO 9001：2015 REACH2-Formyl-4-methoxynitrobenzene, 3-Formyl-4-nitroanisole

SY025394EN300-304043AE-508/43282366Z12016201372-nitro-5-methoxybenzaldehydeNSC25207SCHEMBL1161468SCHEMBL5158510

데이터베이스 식별자

CAS: 20357-24-8
PubChem CID: 230371
DTXSID: DTXSID70282255
EC Number: 800-835-8
Nikkaji: J1.570.018A

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

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

물리화학적 성질

녹는점: 83 °C · 83 °C
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: 결정질 고체
색상: 노란색
InChI: InChI=1S/C8H7NO4/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-5H,1H3
InChIKey: BNTDDWPHSMILHQ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(OC)=CC=C1[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2912490090
hazard_code: Xi
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도5-Methoxy-2-nitrobenzaldehyde is a starting material used to synthesize a novel class of cis-locked combretastatins named combretabenzodiazepines which shows cytotoxic and antitubulin activity.