3-Benzyl-5-phenyl-1H-pyrazole

HCID 283965CAS 21917-99-7

基本情報

標準SMILES: c1ccc(Cc2cc(-c3ccccc3)n[nH]2)cc1
InChIKey: ZLVBMDHJLBYKFG-UHFFFAOYSA-N
分子式: C16H14N2
平均分子量: 234.29 g/mol
単同位体質量: 234.11569845

名称と識別子

優先名称: 3-Benzyl-5-phenyl-1H-pyrazole
IUPAC: 5-benzyl-3-phenyl-1H-pyrazole

名称と別名

3-benzyl-5-phenyl-1H-pyrazoleRefChem:498016683-494-65-benzyl-3-phenyl-1H-pyrazole21917-99-7NSC1392401H-Pyrazole,3-phenyl-5-(phenylmethyl)-5-phenyl-3-benzylpyrazoleCHEMBL1974652SCHEMBL28114539SCHEMBL28171521DTXSID20300852

名称をさらに表示

SBB098277AKOS024322719NSC-139240DS-002991ST50442633

データベース識別子

CAS: 21917-99-7、25142-45-4
PubChem CID: 283965
DTXSID: DTXSID20300852
ChEMBL: CHEMBL1974652
EC Number: 683-494-6
Nikkaji: J1.067.077B

物性

構造計算による物性

XLogP: 3.8
極性表面積: 28.7 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 18
形式電荷: 0
複雑度: 241

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, P273, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)