5-フェニル-4,5-ジヒドロ-1H-ピラゾール

5-Phenyl-4,5-dihydro-1H-pyrazole

HCID 120841CAS 936-47-0

部分構造検索類似構造を探す

基本情報

標準SMILES: C1=NNC(c2ccccc2)C1
InChIKey: HNXVMLLBTMWOAM-UHFFFAOYSA-N
分子式: C9H10N2
平均分子量: 146.19 g/mol
単同位体質量: 146.08439833

名称と識別子

優先名称: 5-Phenyl-4,5-dihydro-1H-pyrazole
IUPAC: 5-phenyl-4,5-dihydro-1H-pyrazole
現地名: 5-フェニル-4,5-ジヒドロ-1H-ピラゾール
英語名: 4-(4-ethoxycarbonylphenyl)azobenzoic acid ethyl ester
分子式: C9H10N2
分子量: 146.19

名称と別名

5-Phenyl-4,5-dihydro-1H-pyrazole5-Phenyl-2-pyrazoline1H-Pyrazole, 4,5-dihydro-5-phenyl-DTXSID00918297RefChem:103389DTXCID401347251840-312-1936-47-03-phenyl-3,4-dihydro-2H-pyrazoleSCHEMBL1178805SCHEMBL3684839HNXVMLLBTMWOAM-UHFFFAOYSA-N

名称をさらに表示

5-フェニル-4,5-ジヒドロ-1H-ピラゾール4-(4-ethoxycarbonylphenyl)azobenzoic acid ethyl ester

AAA93647AKOS002669164AKOS016044690CS-0147993EN300-685073G54135

データベース識別子

CAS: 936-47-0
PubChem CID: 120841
DTXSID: DTXSID00918297
EC Number: 840-312-1
Nikkaji: J481.297B

物性

構造計算による物性

XLogP: 1.4
極性表面積: 24.4 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 148

物理化学的性質

融点: 41 · 41-42 °C
沸点: 152.6 · 152.6-152.8 °C(Press: 15 Torr)
比重(密度): 1.1068 g/cm3 · 1.1068 g/cm3(Temp: 15.8 °C)
酸解離定数(Pka): 4.08 · 4.08±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): 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 (100%): 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)

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