4-(1H-1,2,3-triazol-1-yl)cyclohexan-1-one

HCID 57424092CAS 914780-90-8

基本情報

標準SMILES: O=C1CCC(n2ccnn2)CC1
InChIKey: QODZHJFYKBFCAJ-UHFFFAOYSA-N
分子式: C8H11N3O
平均分子量: 165.19 g/mol
単同位体質量: 165.09021198

名称と識別子

優先名称: 4-(1H-1,2,3-triazol-1-yl)cyclohexan-1-one
IUPAC: 4-(triazol-1-yl)cyclohexan-1-one

名称と別名

914780-90-84-(1H-1,2,3-triazol-1-yl)cyclohexan-1-oneRefChem:510452889-628-14-[1,2,3]triazol-1-yl-cyclohexanone4-(triazol-1-yl)cyclohexan-1-oneSCHEMBL101684QODZHJFYKBFCAJ-UHFFFAOYSA-NEN300-333505Z1513629482

データベース識別子

CAS: 914780-90-8
PubChem CID: 57424092
EC Number: 889-628-1

物性

構造計算による物性

XLogP: -0.2
極性表面積: 47.8 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 173

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.