Ethyl 4-hydrazinylbenzoate

HCID 792992CAS 14685-90-6

基本情報

標準SMILES: CCOC(=O)c1ccc(NN)cc1
InChIKey: JYYDHGMTXHCSKZ-UHFFFAOYSA-N
分子式: C9H12N2O2
平均分子量: 180.2 g/mol
単同位体質量: 180.08987762

名称と識別子

優先名称: Ethyl 4-hydrazinylbenzoate
IUPAC: ethyl 4-hydrazinylbenzoate
英語名: 4-Hydrazino-benzoic acid ethyl ester
分子式: C9H12N2O2
分子量: 180.2

名称と別名

ethyl 4-hydrazinylbenzoate14685-90-6DTXSID70355170RefChem:343980DTXCID403062304-Hydrazino-benzoic acid ethyl esterethyl 4-hydrazinobenzoateBenzoic acid, 4-hydrazinyl-, ethyl esterMFCD00278571Deferasirox Impurity 12Benzoic acid, 4-hydrazino-, ethyl esterethyl 4-hydrazineylbenzoate

名称をさらに表示

4-(1-ethylhydrazin-1-yl)benzoateethyl 4-hydrazinobenzoate(SALTDATA: HCl)

Ethyl p-benzoate4-Hydrazinobenzoic acid ethyl esterBenzoic acid,4-hydrazinyl-, ethyl esterEthyl4-hydrazinylbenzoateethyl-4-hydrazinobenzoateDeferasirox Impurity 12Oprea1_743500p-ethoxycarbonylphenylhydrazine

データベース識別子

CAS: 14685-90-6
PubChem CID: 792992
DTXSID: DTXSID70355170
EC Number: 675-301-9
Nikkaji: J33.750A

物性

構造計算による物性

XLogP: 2.1
極性表面積: 64.4 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 13
形式電荷: 0
複雑度: 165

物理化学的性質

融点: 118 °C · 118 °C
沸点: 329.9 · 329.9±25.0 °C(Predicted)
比重(密度): 1 · 1+-.0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
溶解性: Chloroform (Slightly), Methanol (Slightly)
酸解離定数(Pka): 4.39 · 4.39±0.20(Predicted)
外見: Solid
色: Dark Red to Very Dark Red

安全と法規制

GHS分類

GHS Classification · 4 件

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.