5-对硝基苯基糠醛 (HCID 81567)

名称与标识

首选名称: 5-(4-Nitrophenyl)-2-furaldehyde
IUPAC: 5-(4-nitrophenyl)furan-2-carbaldehyde
中文名: 5-对硝基苯基糠醛
英文名: 5-(4-Nitrophenyl)-2-furaldehyde
分子式: C11H7NO4
分子量: 217.18

名称与别名

7147-77-55-(4-Nitrophenyl)-2-furaldehyde5-(4-Nitrophenyl)furfural5-(4-Nitrophenyl)-2-furancarboxaldehyde2-Furancarboxaldehyde, 5-(4-nitrophenyl)-5-(p-Nitrophenyl)furfuralEINECS 230-459-4NSC-31431DO5AR91I76UNII-DO5AR91I765-(4-Nitrophenyl)furfuraldehyde5-(p-Nitrophenyl)-2-furaldehyde

展开更多名称

丹曲林杂质C丹曲林杂质1丹曲洛林相关杂质5-对硝基苯基糠醛5-(4-硝基苯)糠醛5-(4-硝基苯)呋喃丹曲洛林钠杂质标准品5-(4-硝基苯)呋喃醛5-(4-硝基苯基)糠醛丹曲林USP相关化合物CAKOS BB-8346AKOS B019718TOSLAB 719457AURORA KA-4231ASISCHEM N164815-(4-Nitrophenyl)-TIMTEC-BB SBB000565ART-CHEM-BB B019718Dantrolene USP RC C

DTXSID702216842-Furaldehyde, 5-(p-nitrophenyl)-NSC 314315-(p-Nitrophenyl)-2-furancarboxaldehydeRefChem:101713DTXCID00144175230-459-4RTSOJVJDKNKNFU-UHFFFAOYSA-N

数据库标识

CAS: 7147-77-5
PubChem CID: 81567
DTXSID: DTXSID70221684
UNII: DO5AR91I76
EC Number: 230-459-4
Nikkaji: J227.397G

性质

结构计算性质

XLogP: 2.3
极性表面积: 76 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 2
重原子: 16
形式电荷: 0
复杂度: 268

物理化学性质

熔点: 204 · 204-206 °C(lit.)
沸点: 406.8 · 406.8±35.0 °C(Predicted)
密度: 1.348 · 1.348±0.06 g/cm3(Predicted)
储存条件: Keep in dark place,Sealed in dry,Room Temperature
溶解度: DMSO (Slightly, Heated), Ethyl Acetate (Slightly, Heated)
形态: Solid
颜色: Yellow to Dark Yellow
主要应用: pharmaceutical (small molecule)
InChI: InChI=1S/C11H7NO4/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-7H
InChIKey: RTSOJVJDKNKNFU-UHFFFAOYSA-N
SMILES: O1C(C2=CC=C([N+]([O-])=O)C=C2)=CC=C1C=O
CAS 数据库: 7147 · 7147-77-5(CAS DataBase Reference)

安全与法规

GHS分类

GHS Classification · 5 条

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危害信息

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.6%)

安全数据

wgk: 3
危险等级: IRRITANT
存储类别: 11 - Combustible Solids
安全说明: 26-36
海关编码: 29329990
危险品标志: Xn,Xi
危险类别码: 22-36/37/38

化学与工业

制备方法 · 1 条

生产方法以2-呋喃甲醛和4-硝基苯胺为起始原料，参照文献[3,13]所述方法，合成目标化合物5-(4-硝基苯基)呋喃-2-甲醛（1-9），并进行结构表征。参考文献：[1] Heterocyclic Communications, 2003, vol. 9, # 6, p. 625 - 628[2] Tetrahedron, 2013, vol. 69, # 48, p. 10292 - 10298[3] Chinese Journal of Chemistry, 2014, vol. 32, # 7, p. 637 - 644[4] New Journal of Chemistry, 2015, vol. 39, # 9, p. 7206 - 7210[5] Asian Journal of Chemistry, 2013, vol. 25, # 14, p. 7738 - 7742