4-chloropyridine N-oxide

HCID 70724CAS 1121-76-2

기본 정보

표준 SMILES: [O-][n+]1ccc(Cl)cc1
InChIKey: DPJVRASYWYOFSJ-UHFFFAOYSA-N
분자식: C5H4ClNO
평균 분자량: 129.54 g/mol
단동위원소 질량: 128.99814143

이름 및 식별자

우선 이름: 4-chloropyridine N-oxide
IUPAC: 4-chloro-1-oxidopyridin-1-ium
영어명: 4-Chloropyridine N-oxide
분자식: C5H4ClNO
분자량: 129.54

이름 및 동의어

4-Chloropyridine N-oxide4-Chloropyridine 1-oxidePyridine, 4-chloro-, 1-oxideDTXSID0041513NSC-5074F3196UEB9QDTXCID8021513CHLOROPYRIDINE N-OXIDE, 4-Caswell No. 215AUNII-F3196UEB9QEINECS 214-336-2EPA Pesticide Chemical Code 069204

이름 더 보기

TH 285NAURORA KA-3011Chloropyridineoxide4-Chloropuridine N-oxide4-Chloro-pyridine1-oxidePyridine,4-chloro-,1-oxide4-Chloropyridine-N-oxide,98%

RefChem:98617NSC 5074214-336-21121-76-24-chloro-1-oxidopyridin-1-ium4-Chloropyridine oxide4-chloropyridin-1-ium-1-olate4-Chloropyridine-N-oxide

데이터베이스 식별자

CAS: 1121-76-2
PubChem CID: 70724
DTXSID: DTXSID0041513
ChEMBL: CHEMBL3186776
UNII: F3196UEB9Q
EC Number: 214-336-2
Nikkaji: J7.265F

물성

구조 계산 물성

XLogP: 0
극성 표면적: 25.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 70.8

실험 및 물리화학적 성질

Collision Cross Section121.6 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0041513]

물리화학적 성질

녹는점: 160 °C · 160 °C (dec.) (lit.)
끓는 점: 310 · 310.0±15.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: powder to crystal
산도 계수 (pKa): 0 · 0+-.0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C5H4ClNO/c6-5-1-3-7(8)4-2-5/h1-4H
InChIKey: DPJVRASYWYOFSJ-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C(Cl)C=1
NIST: 4 · 4-Chloropyridine-N-oxide(1121-76-2)
EPA: 4 · 4-Chloropyridine 1-oxide (1121-76-2)

화학적 성질

White to off-white powder

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 44 reports by companies from 6 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: 3
HS 번호: 29333999
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-37/39-36/37/39-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Chloropyridine N-Oxide can be used for electronic transmission material which can be used to prepare an electronic transport layer that is comprised in an electronic device which makes up a stable display device.

일반 설명4-Chloropyridine N-oxide forms complexes with uranyl chloride and has been investigated by IR spectra, electronic spectra, molar conductivity and magnetic susceptibility measurements.