2-ニトロチオフェン-5-カルボニトリル

5-Nitrothiophene-2-carbonitrile

HCID 519294CAS 16689-02-4

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc([N+](=O)[O-])s1
InChIKey: FLYONFCGDKAMIH-UHFFFAOYSA-N
分子式: C5H2N2O2S
平均分子量: 154.15 g/mol
単同位体質量: 153.9836983

名称と識別子

優先名称: 5-Nitrothiophene-2-carbonitrile
IUPAC: 5-nitrothiophene-2-carbonitrile
現地名: 2-ニトロチオフェン-5-カルボニトリル
英語名: 5-Nitrothiophene-2-carbonitrile
分子式: C5H2N2O2S
分子量: 154.15

名称と別名

5-Nitrothiophene-2-carbonitrile16689-02-4DTXSID10333957RefChem:103281DTXCID50285047623-748-5FLYONFCGDKAMIH-UHFFFAOYSA-N5-Nitro-2-thiophenecarbonitrile2-Thiophenecarbonitrile, 5-nitro-MFCD000524015-Nitrothiophene-2-carbonitirileMaybridge1_005980

名称をさらに表示

2-ニトロチオフェン-5-カルボニトリル5-ニトロチオフェン-2-カルボニトリル5-ニトロ-2-チオフェンカルボニトリル5-ニトロチオフェン-2-カルボニトリル, 98+%5-Nitro-2-cyanothiopheneAKOS 92290BUTTPARK 121\04-205-CYANO-2-NITROTHIOPHENE2-Nitrothiophene-5-carbonitrile2-Thiophenecarbonitrile,5-nitro-5-Nitrothiophene-2-carbonitrile 98%

SCHEMBL2223275-nitrothiophen-2-carbonitrileHMS558H185-nitro-thiophene-2-carbonitrileAC-26755SY0119872-Cyano-5-nitrothiophene5-nitro-2-thiophene

データベース識別子

CAS: 16689-02-4
PubChem CID: 519294
DTXSID: DTXSID10333957
ChEMBL: CHEMBL2323851
EC Number: 623-748-5
Nikkaji: J350.589H

物性

構造計算による物性

XLogP: 1.8
極性表面積: 97.9 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 192

物理化学的性質

融点: 42 · 42-46 °C
沸点: 273.9 · 273.9±25.0 °C(Predicted)
比重(密度): 1.5 · 1.50±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
BRN: 123934 · 123934
InChI: InChI=1S/C5H2N2O2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H
InChIKey: FLYONFCGDKAMIH-UHFFFAOYSA-N
SMILES: C1(C#N)SC([N+]([O-])=O)=CC=1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 reports by companies from 6 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. 3 (89.1%)

安全データ

F: 10-13-23
wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 29349990
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects