1-(4-Nitrophenyl)piperazine (HCID 80447)

名称と識別子

優先名称: 1-(4-Nitrophenyl)piperazine
IUPAC: 1-(4-nitrophenyl)piperazine
現地名: 1-(4-ニトロフェニル)ピペラジン
英語名: 1-(4-Nitrophenyl)piperazine
分子式: C10H13N3O2
分子量: 207.23

名称と別名

1-(4-Nitrophenyl)piperazine6269-89-2NSC-33874SE8XST987KDTXSID40978310RefChem:74539DTXCID401405631228-443-7Piperazine, 1-(4-nitrophenyl)-1-(4-Nitro-phenyl)-piperazineMFCD000059611-(4-Nitrophenyl)-piperazine

名称をさらに表示

1-(4-ニトロフェニル)ピペラジン1-ニトロ-4-ピペラジノベンゼン1（4ニトロフェニル）ピペラジン1‐(4‐ニトロフェニル)ピペラジンAKOS BBS-00003599Piperazine-Ph-NO2RARECHEM AH CK 0146TIMTEC-BB SBB003475LABOTEST-BB LT000760491-(P-NITROPHENYL)PIPERAZINE1-Nitro-4-piperazinobenzeneN-(4-NITROPHENYL)PIPERAZINEN-(P-NITROPHENYL) PIPERAZINE

CHEMBL165012(4-nitrophenyl)piperazineNSC33874EINECS 228-443-74-Nitrophenylpiperazinestarbld00137464-nitro phenylpiperazine4-nitrophenyl piperazine

データベース識別子

CAS: 6269-89-2
PubChem CID: 80447
DTXSID: DTXSID40978310
ChEMBL: CHEMBL165012
UNII: SE8XST987K
EC Number: 228-443-7
Nikkaji: J211.501H

物性

構造計算による物性

XLogP: 1
極性表面積: 61.1 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 215

物理化学的性質

融点: 131 · 131-133 °C (lit.)
沸点: 346.25 °C · 346.25°C (rough estimate)
比重(密度): 1.1933 · 1.1933 (rough estimate)
屈折率: 1.483 · 1.4830 (estimate)
貯蔵温度: 2 · Storage temp. 2-8°C
外見: 結晶性粉末、結晶および/またはチャンク
酸解離定数(Pka): 8.68 · 8.68±0.10(Predicted)
色: ホワイトからベージュ、グレー
InChI: InChI=1S/C10H13N3O2/c14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12/h1-4,11H,5-8H2
InChIKey: VWOJSRICSKDKAW-UHFFFAOYSA-N
SMILES: N1(C2=CC=C([N+]([O-])=O)C=C2)CCNCC1
CAS データベース: 6269 · 6269-89-2(CAS DataBase Reference)
NISTの化学物質情報: N-p-nitrophenylpiperazine(6269-89-2)

化学的性質

化学的特性yellow to ochre powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (98%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (98%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98%): 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, 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 49 reports by companies from 8 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (98%)；Acute Tox. 4 (98%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (98%)；STOT SE 3 (98%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 29335990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-24/25-36
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用1-(4-Nitrophenyl)piperazine is a useful synthetic intermediate in the synthesis of Itraconazole (I937500); an orally active antimycotic structurally related to Ketoconazole. Also antifungal.

一般的な説明Inclusion interactions of 1-(4-nitrophenyl)piperazine with 4-sulfonatocalix[n]arenes were investigated by UV spectroscopy and fluorescence spectroscopy.