4-Chloro-2-nitroanisole

HCID 66631CAS 89-21-4

기본 정보

표준 SMILES: COc1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: OSAYFGJUEOYRHY-UHFFFAOYSA-N
분자식: C7H6ClNO3
평균 분자량: 187.58 g/mol
단동위원소 질량: 187.00362073

이름 및 식별자

우선 이름: 4-Chloro-2-nitroanisole
IUPAC: 4-chloro-1-methoxy-2-nitrobenzene
영어명: 4-Chloro-2-nitroanisole
분자식: C7H6ClNO3
분자량: 187.58

이름 및 동의어

4-Chloro-2-nitroanisole89-21-44-Chloro-1-methoxy-2-nitrobenzeneBenzene, 4-chloro-1-methoxy-2-nitro-EINECS 201-887-9NSC 8445AI3-01524DTXSID90237469RefChem:521153Benzene, 4chloro1methoxy2nitroDTXCID40159960201-887-9

이름 더 보기

p-Chloro-o-nitroanisole2-nitryl-4-chloroanisole4-Chloride-2-Nitro Anisole4-Chloro-2-nitroanisole >4-Chloro-2-nitroanisole, 99+%4-CHLORO-2-NITROANISOLE, 98+%5-Chloro-2-methoxynitrobenzene

MFCD000243272-NITRO-4-CHLOROANISOLEAnisole, 4-chloro-2-nitro-SCHEMBL11193794-Chloro-1-methoxy-2-nitrobenzene #AS-579434-chlor-2-nitroanisolNSC8445

데이터베이스 식별자

CAS: 89-21-4
PubChem CID: 66631
DTXSID: DTXSID90237469
EC Number: 201-887-9
Nikkaji: J149.844D

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 55.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 171

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physical DescriptionSolid; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 97 · 97-99°C
끓는 점: 279.6 · 279.6±20.0 °C(Predicted)
밀도: 1.4219 · 1.4219 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: Store at room temperature
물리적 상태: powder to crystal
색상: White to Orange to Green
InChI: InChI=1S/C7H6ClNO3/c1-12-7-3-2-5(8)4-6(7)9(10)11/h2-4H,1H3
InChIKey: OSAYFGJUEOYRHY-UHFFFAOYSA-N
SMILES: C1(OC)=CC=C(Cl)C=C1[N+]([O-])=O

화학적 성질

yellow to greenish needle-like crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (86.4%): 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)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See o-Nitroanisole.

Hazard Classes and CategoriesAcute Tox. 4 (86.4%)

안전 데이터

HS 번호: 29093090
risk_code: 36/37/38
safety_code: 26-36/37/39-37

화학 및 산업

응용 분야

용도4-Chloro-2-Nitroanisole is used in preparation of Azoxybenzene compound by reaction of Nitrobenzene compound with photocatalyst and reducing agent under light-irradiance.