CAS 84387-89-3 3-Amino-5-nitrobenzisothiazole (HCID 158638)

基本情報

CAS: 84387-89-3
標準SMILES: Nc1nsc2ccc([N+](=O)[O-])cc12
InChIKey: LDTCWISGJYTXDC-UHFFFAOYSA-N
分子式: C7H5N3O2S
平均分子量: 195.2 g/mol
単同位体質量: 195.01024758

名称と識別子

優先名称: 3-Amino-5-nitrobenzisothiazole
IUPAC: 5-nitro-1,2-benzothiazol-3-amine
現地名: 3-アミノ-5-ニトロベンゾ[d]イソチアゾール
英語名: 3-Amino-5-nitrobenzoisothiazole
分子式: C7H5N3O2S
分子量: 195.2

名称と別名

84987-89-33-Amino-5-nitrobenzisothiazoleRefChem:497429624-843-484387-89-35-Nitrobenzo[d]isothiazol-3-amine3-Amino-5-nitrobenzoisothiazole5-nitro-1,2-benzothiazol-3-amine3-Amino-5-nitrobenz[d]isothiazole5-nitro-1,2-benzisothiazol-3-amineMFCD002708281,2-Benzisothiazol-3-amine, 5-nitro-

名称をさらに表示

3-アミノ-5-ニトロベンゾ[d]イソチアゾール5-ニトロ-1,2-ベンゾイソチアゾール-3-アミン3-アミノ-5-ニトロ-1,2-ベンゾイソチアゾール3-アミノ-5-ニトロベンゾイソチアゾール3-Amino-5-nitrobenz[d<3-AMINO-5-NITRO-1,2-BENZISOTHIAZOLE3-AMINO-5-NITROBENZOISOTHIAZOLE 95%3-Amino-5-nitrobenzoisothiazole,95%5-Nitro-1,2-benzoisothiazole-3-amine

5-nitrobenzo[d]isothiazole-3-ylamine3-amino-5-nitrobenzo(2,1)isothiazoleSCHEMBL2169313-amino-5-nitrobenzoisothiazolSCHEMBL5802273LDTCWISGJYTXDC-UHFFFAOYSA-N5-nitrobenzo[d]isothiazol-3-ylamineCCG-52645

データベース識別子

CAS: 84387-89-3、84987-89-3
PubChem CID: 158638
DTXSID: DTXSID90233360
EC Number: 617-562-3、624-843-4
Nikkaji: J404.182H

物性

構造計算による物性

XLogP: 1.8
極性表面積: 113 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 220

物理化学的性質

融点: 250 °C · 250 °C (dec.) (lit.)
沸点: 316.5 · 316.5±24.0 °C(Predicted)
比重(密度): 1.4666 · 1.4666 (rough estimate)
屈折率: 1.674 · 1.6740 (estimate)
貯蔵温度: 2 · 2-8°C
外見: powder to crystal
酸解離定数(Pka): 5.13 · 5.13±0.50(Predicted)
色: Light yellow to Brown
InChI: 1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
InChIKey: LDTCWISGJYTXDC-UHFFFAOYSA-N
SMILES: Nc1nsc2ccc(cc12)[N+]([O-])=O

化学的性質

化学的特性orange to red powder

安全と法規制

GHS分類

GHS Classification · 6 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 38 reports by companies from 1 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.

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
hs_code: 29342080
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

一般的な説明3-Amino-5-nitrobenzisothiazole forms 1:1 complex with β-cyclodextrin (β-CDx). Structural and photoprototropic features of this complex have been investigated.