2-(Benzylthio)-3-nitropyridine

HCID 507300CAS 69212-31-3

基本情報

標準SMILES: O=[N+]([O-])c1cccnc1SCc1ccccc1
InChIKey: CRGAGHBQCBIQPJ-UHFFFAOYSA-N
分子式: C12H10N2O2S
平均分子量: 246.29 g/mol
単同位体質量: 246.04629874

名称と識別子

優先名称: 2-(Benzylthio)-3-nitropyridine
IUPAC: 2-benzylsulfanyl-3-nitropyridine
英語名: 2-(BENZYLTHIO)-3-NITROPYRIDINE
分子式: C12H10N2O2S
分子量: 246.29

名称と別名

2-(Benzylthio)-3-nitropyridineRefChem:459815684-695-169212-31-32-benzylsulfanyl-3-nitropyridine3-Nitro-2-benzylsulfanylpyridine2-benzylsulfanyl-3-nitro-pyridine2-(benzylsulfanyl)-3-nitropyridineMFCD00209547MLS001181566DTXSID509638383-nitro-2-(phenylmethylthio)pyridine

名称をさらに表示

2-(BENZYLTHIO)-3-NITROPYRIDINE ISO 9001：2015 REACH

CCG-2443122-(Benzylthio)-3-nitropyridine, 98%AS-381642-benzylthio-3-nitropyridinePyridine,3-nitro-2-[(phenylmethyl)thio]-Pyridine, 3-nitro-2-[(phenylmethyl)thio]-FT-0689868SCHEMBL393514

データベース識別子

CAS: 69212-31-3
PubChem CID: 507300
DTXSID: DTXSID50963838
ChEMBL: CHEMBL1539439
EC Number: 684-695-1

物性

構造計算による物性

XLogP: 3
極性表面積: 84 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: 3
重原子数: 17
形式電荷: 0
複雑度: 251

実験および物理化学的性質

Solubility0.3 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点: 70 · 70-72 °C (lit.)
沸点: 394.6 · 394.6±37.0 °C(Predicted)
比重(密度): 1.32 · 1.32±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: solid
酸解離定数(Pka): -0.58 · -0.58±0.22(Predicted)
InChI: InChI=1S/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKey: CRGAGHBQCBIQPJ-UHFFFAOYSA-N
SMILES: C1(SCC2=CC=CC=C2)=NC=CC=C1[N+]([O-])=O

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 40 reports by companies from 3 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.