6-ニトロ-2-ベンゾチアゾリノン

2(3H)-Benzothiazolone, 6-nitro-

HCID 641571CAS 28620-12-4

部分構造検索類似構造を探す

基本情報

標準SMILES: O=c1[nH]c2ccc([N+](=O)[O-])cc2s1
InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N
分子式: C7H4N2O3S
平均分子量: 196.19 g/mol
単同位体質量: 195.99426317

名称と識別子

優先名称: 2(3H)-Benzothiazolone, 6-nitro-
IUPAC: 6-nitro-3H-1,3-benzothiazol-2-one
現地名: 6-ニトロ-2-ベンゾチアゾリノン
英語名: 6-Nitro-2-benzothiazolinone
分子式: C7H4N2O3S
分子量: 196.18

名称と別名

28620-12-42(3H)-Benzothiazolone, 6-nitro-6-Nitro-2(3H)-benzothiazolone6-nitro-1,3-benzothiazol-2(3H)-oneDTXSID50182800RefChem:80470DTXCID50105291InChI=1/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,106-Nitro-2-benzothiazolinone6-nitrobenzo[d]thiazol-2(3H)-one6-nitro-3H-1,3-benzothiazol-2-one6-nitro-1,3-benzothiazol-2-ol

名称をさらに表示

6-ニトロ-2-ベンゾチアゾリノン6-Nitrobenzothiazolone6-NITRO-BENZOTHIAZOL-2-ONE6-nitrobenzothiazolin-2-one6-nitro-2H-benzothiazolinone2-Hydroxy-6-nitrobenzothiazol2(3H)-Benzothiazolone,6-nitro

MFCD00239350F1930-00186-nitrobenzothiazol-2-ol6-nitrobenzothiazol-2-one6-nitro-2,3-dihydro-1,3-benzothiazol-2-oneSCHEMBL30448452-Hydroxy-6-nitro-benzothiazol6-Nitro-3H-benzothiazol-2-one

データベース識別子

CAS: 28620-12-4
PubChem CID: 641571
DTXSID: DTXSID50182800
EC Number: 806-294-4
Nikkaji: J1.988.919J

物性

構造計算による物性

XLogP: 1.6
極性表面積: 100 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 253

物理化学的性質

融点: 246 °C · 246 °C (dec.) (lit.)
比重(密度): 1.603 · 1.603±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: viscous liquid
酸解離定数(Pka): 8.78 · 8.78±0.20(Predicted)
InChI: 1S/C7H4N2O3S/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
InChIKey: QITPMSSAFSZYOP-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2NC(=O)Sc2c1
CAS データベース: 28620 · 28620-12-4(CAS DataBase Reference)

化学的性質

化学的特性White solid

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)

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.