4-クロロ-3-ニトロピリジン

4-Chloro-3-nitropyridine

HCID 2735781CAS 13091-23-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=[N+]([O-])c1cnccc1Cl
InChIKey: JOTRPRKONYTVBV-UHFFFAOYSA-N
分子式: C5H3ClN2O2
平均分子量: 158.54 g/mol
単同位体質量: 157.988305

名称と識別子

優先名称: 4-Chloro-3-nitropyridine
IUPAC: 4-chloro-3-nitropyridine
現地名: 4-クロロ-3-ニトロピリジン
英語名: 4-Chloro-3-nitropyridine
分子式: C5H3ClN2O2
分子量: 158.54

名称と別名

4-Chloro-3-nitropyridine13091-23-1Pyridine, 4-chloro-3-nitro-DTXSID90370941RefChem:98452DTXCID10321975603-447-5JOTRPRKONYTVBV-UHFFFAOYSA-N3-nitro-4-chloropyridine4-Chloro-3-nitro-pyridineMFCD026830253-nitro-4-chloro-pyridine

名称をさらに表示

4-クロロ-3-ニトロピリジン4-クロロ-3-ニトロピリジン, 98%4-Chlor-3-nitro-pyridin4-CHLORO-3-NITROPYRIDINE 98%4-chloro-3-nitropyridine, 97%,4-Chloro-3-nitropyridine, tech.4-Chloro-3-nitropyridine ISO 9001：2015 REACH4-CHLORO-3-NITROPYRIDINE 4-CHLORO-3-NITROPYRIDINE

4-chloro-3-nitro pyridine4Chloro-3-nitropyridineVX2ZU89YBD3-Nitro-4-Chloro pyridineSCHEMBL56332SCHEMBL1499409SCHEMBL17113878SCHEMBL30258234

データベース識別子

CAS: 13091-23-1
PubChem CID: 2735781
DTXSID: DTXSID90370941
UNII: VX2ZU89YBD
EC Number: 603-447-5
Nikkaji: J1.074.889E

物性

構造計算による物性

XLogP: 1.3
極性表面積: 58.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 136

物理化学的性質

融点: 35 · 35-50 °C
沸点: 95 °C · 95 °C(Press: 5 Torr)
比重(密度): 1.489 · 1.489±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 0.56 · 0.56±0.10(Predicted)
外見: 結晶性粉末
色: ペールイエロー
水溶解度: 水に不溶。
InChI: InChI=1S/C5H3ClN2O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H
InChIKey: JOTRPRKONYTVBV-UHFFFAOYSA-N
SMILES: C1=NC=CC(Cl)=C1[N+]([O-])=O
CAS データベース: 13091 · 13091-23-1(CAS DataBase Reference)

化学的性質

化学的特性Snuff color to brown powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (89.4%): Toxic if swallowed [Danger Acute toxicity, oral]；H318 (89.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (10.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (10.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (89.4%)；Eye Dam. 1 (89.4%)

安全データ

wgk: 3
ridadr: UN 2811
hs_code: 29333990
risk_code: 20/21/22-36/37/38-41-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-36/39-37/38-36
hazard_class: IRRITANT, KEEP COLD
packing_group: III
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用4-Chloro-3-nitropyridine (cas# 13091-23-1) is a compound useful in organic synthesis.

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