6-硝基喹喔啉

Quinoxaline, 6-nitro-

HCID 96029CAS 6639-87-8

子结构检索查找相似结构

基本信息

标准SMILES: O=[N+]([O-])c1ccc2nccnc2c1
InChIKey: YLKFDRWBZAALPN-UHFFFAOYSA-N
分子式: C8H5N3O2
平均分子量: 175.14 g/mol
单同位素质量: 175.0381764

名称与标识

首选名称: Quinoxaline, 6-nitro-
IUPAC: 6-nitroquinoxaline
中文名: 6-硝基喹喔啉
英文名: 6-Nitroquinoxaline
分子式: C8H5N3O2
分子量: 175.14

名称与别名

6-nitroquinoxalineQuinoxaline, 6-nitro-NSC 48950DTXSID70216616RefChem:178346DTXCID00139107623-149-9InChI=1/C8H5N3O2/c12-11(13)6-1-2-7-8(5-6)10-4-3-9-7/h1-56639-87-86-nitro-quinoxalineTCMDC-123943MFCD00462822

展开更多名称

6-硝基喹喔啉喹喔啉,6-硝基-6-硝基喹喔啉 10GTIMTEC-BB SBB009870266-nitroquinoxaline

CHEMBL380630Quinoxaline,6-nitro-NSC489506-Nitroquinoxaline, 97%SCHEMBL212004WLN: T66 BN ENJ HNWSCHEMBL5553645SCHEMBL31040685

数据库标识

CAS: 6639-87-8
PubChem CID: 96029
DTXSID: DTXSID70216616
ChEMBL: CHEMBL380630
EC Number: 623-149-9
Nikkaji: J477.655K

性质

结构计算性质

XLogP: 1.3
极性表面积: 71.6 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 0
重原子: 13
形式电荷: 0
复杂度: 204

物理化学性质

熔点: 169 · 169-171°C
沸点: 341.7 · 341.7±22.0 °C(Predicted)
密度: 1.437 · 1.437±0.06 g/cm3(Predicted)
储存条件: Sealed in dry,Room Temperature
酸度系数(pKa): -2.07 · -2.07±0.30(Predicted)
外观: Yellow to khaki Solid

安全与法规

GHS分类

GHS Classification · 4 条

Danger

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.