CAS 72521-00-7 5-methyl-6-nitro-1H-indazole (HCID 12637837)

基本情報

CAS: 72521-00-7
標準SMILES: Cc1cc2cn[nH]c2cc1[N+](=O)[O-]
InChIKey: AZWAXIMNWVYSMP-UHFFFAOYSA-N
分子式: C8H7N3O2
平均分子量: 177.16 g/mol
単同位体質量: 177.05382646

名称と識別子

優先名称: 5-methyl-6-nitro-1H-indazole
IUPAC: 5-methyl-6-nitro-1H-indazole
英語名: 6-NITRO-5-METHYL (1H)INDAZOLE
分子式: C8H7N3O2
分子量: 177.16

名称と別名

5-methyl-6-nitro-1H-indazole72521-00-7DTXSID20505244RefChem:304222DTXCID10456054965-374-85-Methyl-6-nitroindazole6-Nitro-5-methyl (1H)indazoleMFCD090269961H-Indazole, 5-methyl-6-nitro-5-methyl-6-nitro-indazoleSCHEMBL1024276

名称をさらに表示

SB40590DS-11131EN300-74135506-NITRO-5-METHYL-1H-INDAZOLEAM20041083FT-0645481AZWAXIMNWVYSMP-UHFFFAOYSA-NAKOS005256366

データベース識別子

CAS: 72521-00-7
PubChem CID: 12637837
DTXSID: DTXSID20505244
EC Number: 965-374-8

物性

構造計算による物性

XLogP: 1.7
極性表面積: 74.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 216

物理化学的性質

沸点: 379.7 · 379.7±22.0 °C(Predicted)
比重(密度): 1.437 · 1.437
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 11.3 · 11.30±0.40(Predicted)
InChI: InChI=1S/C8H7N3O2/c1-5-2-6-4-9-10-7(6)3-8(5)11(12)13/h2-4H,1H3,(H,9,10)
InChIKey: AZWAXIMNWVYSMP-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(C)C([N+]([O-])=O)=C2)C=N1

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, 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.