3-Fluoro-4-nitropyridin-1-ium-1-olate

HCID 594028CAS 769-54-0

기본 정보

표준 SMILES: O=[N+]([O-])c1cc[n+]([O-])cc1F
InChIKey: QHWIGULJOZAPAQ-UHFFFAOYSA-N
분자식: C5H3FN2O3
평균 분자량: 158.09 g/mol
단동위원소 질량: 158.01277018

이름 및 식별자

우선 이름: 3-Fluoro-4-nitropyridin-1-ium-1-olate
IUPAC: 3-fluoro-4-nitro-1-oxidopyridin-1-ium
영어명: 3-Fluoro-4-nitropyridine-N-oxide
분자식: C5H3FN2O3
분자량: 158.09

이름 및 동의어

3-fluoro-4-nitropyridin-1-ium-1-olatePyridine, 3-fluoro-4-nitro-, 1-oxideRefChem:501801813-990-1769-54-03-Fluoro-4-nitropyridine-N-oxide3-Fluoro-4-nitropyridine 1-oxide3-Fluoro-4-nitropyridine N-oxide3-fluoro-4-nitro-1-oxidopyridin-1-ium3-Fluoro-4-nitro-1-oxido-pyridin-1-iumMFCD002340273-Fluor-4-nitro- pyridin-N-oxid

이름 더 보기

3-fluoro-4-nitro-, 1-oxideFLUORO-4-NITROPYRIDINE N-OXIDE3-Fluoro-4-nitropyridine-N-oxide 98%3-fluoro-4-nitro-1$l^{5}-pyridin-1-one3-FLUORO-4-NITROPYRIDINE-N-OXIDE ISO 9001：2015 REACH

SY0278683-fluoro-4-nitropyridine-1-oxide3-fluoro-4-nitro-1-pyridin-1-onePyridine,3-fluoro-4-nitro-,1-oxide4-nitro-3-flA838916SCHEMBL18150793-fluoro-4-nitropyridine1-oxide

데이터베이스 식별자

CAS: 769-54-0
PubChem CID: 594028
DTXSID: DTXSID00344032
EC Number: 813-990-1
Nikkaji: J3.593.117A

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 71.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 122 ℃ · 122℃
끓는 점: 417.9 · 417.9±25.0 °C(Predicted)
밀도: 1.56 · 1.56
저장 조건: -20 °C · Sealed in dry,Store in freezer, under -20°C
산도 계수 (pKa): -2.08 · -2.08±0.10(Predicted)
물리적 상태: woolen crystalline needles
색상: Lemon, tiny
InChI: InChI=1S/C5H3FN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
InChIKey: QHWIGULJOZAPAQ-UHFFFAOYSA-N
SMILES: C1[N+]([O-])=CC=C([N+]([O-])=O)C=1F

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.