4-Pyridinecarbonitrile, 1-oxide

HCID 84684CAS 14906-59-3

기본 정보

표준 SMILES: N#Cc1cc[n+]([O-])cc1
InChIKey: QNCSFBSIWVBTHE-UHFFFAOYSA-N
분자식: C6H4N2O
평균 분자량: 120.11 g/mol
단동위원소 질량: 120.03236275

이름 및 식별자

우선 이름: 4-Pyridinecarbonitrile, 1-oxide
IUPAC: 1-oxidopyridin-1-ium-4-carbonitrile
영어명: 4-Cyanopyridine N-oxide
분자식: C6H4N2O
분자량: 120.11

이름 및 동의어

14906-59-34-Cyanopyridine 1-oxide4-Cyanopyridine oxide4-Pyridinecarbonitrile, 1-oxide4-Pyridinecarbonitrile 1-oxideEINECS 238-974-6NSC 132883AI3-62176RefChem:526620DTXCID7034832DTXSID3065827InChI=1/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4

이름 더 보기

4-Cyanopyride N-oxide1-Oxy-isonicotinonitrileTopiroxostat Impurity 541-Oxide-isonicotinonitrileISONICOTINONITRILE 1-OXIDE

4-Cyanopyridine N-oxide4-Cyanopyridinium-1-olate1-oxidopyridin-1-ium-4-carbonitrile4-Cyanopyridine-N-oxideMFCD000062054-cyanopyridin-1-ium-1-olateiso-Nicotinonitrile N-OxideNSC-132883

데이터베이스 식별자

CAS: 14906-59-3
PubChem CID: 84684
DTXSID: DTXSID3065827
ChEMBL: CHEMBL5206267
UNII: 785Q6G4KRB
EC Number: 238-974-6
Nikkaji: J208.209H

물성

구조 계산 물성

XLogP: -0.9
극성 표면적: 49.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 9
형식 전하: 0
복잡도: 129

물리화학적 성질

녹는점: 223 · 223-225 °C(lit.)
끓는 점: 382.7 · 382.7±15.0 °C(Predicted)
밀도: 1.14 · 1.14±0.1 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: 1 M · 1 M NH4OH: 가용성 5mg/mL, 투명, 무색(메탄올)
물리적 상태: 고체
산도 계수 (pKa): -0.86 · -0.86±0.10(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C6H4N2O/c7-5-6-1-3-8(9)4-2-6/h1-4H
InChIKey: QNCSFBSIWVBTHE-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C(C#N)C=1
NIST: 4 · 4-Pyridinecarbonitrile, 1-oxide(14906-59-3)
EPA: 4 · 4-Pyridinecarbonitrile 1-oxide (14906-59-3)

화학적 성질

Pale-Green Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 40 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 CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29333990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-36/37/39-22-36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information4-Pyridinecarbonitrile, 1-oxide: INACTIVE

응용 분야 · 1건

개요4-Cyanopyridine N-oxide is a heterocyclic compound and is an intermediate in the preparation of Topiostat. It is also used as a ligand for other metals or compounds for the formation of new dimeric complexes. It is commonly used in chemical materials research.