3-シアノ-2-フルオロピリジン

3-Cyano-2-fluoropyridine

HCID 2783254

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 3939-13-7
標準SMILES: N#Cc1cccnc1F
InChIKey: USIDQCCXMGJOJM-UHFFFAOYSA-N
分子式: C6H3FN2
平均分子量: 122.1 g/mol
単同位体質量: 122.02802632

名称と識別子

優先名称: 3-Cyano-2-fluoropyridine
IUPAC: 2-fluoropyridine-3-carbonitrile
現地名: 3-シアノ-2-フルオロピリジン
英語名: 3-Cyano-2-fluoropyridine
分子式: C6H3FN2
分子量: 122.1

名称と別名

3-Cyano-2-fluoropyridine3939-13-72-fluoro-3-pyridinecarbonitrileDTXSID40382539RefChem:500580DTXCID20333564678-765-02-fluoronicotinonitrile2-fluoropyridine-3-carbonitrileMFCD030950822-fluoronicotin-onitrile2-Fluoro-nicotinonitrile

名称をさらに表示

3-シアノ-2-フルオロピリジン2-フルオロニコチノニトリル2-フルオロピリジン-3-カルボニトリル3-シアノ-2-フルオロピリジン, 98%3-Cyano-2-fluoropyri2-Fluoro-3-cyanopridine4-Fluoro-nicotinonitrile3-Fluoro-4-cyanopyridine3-Cyano-4-fluoropyridine3-Cyano-2-fluoropyridine,98%3-Cyano-2-fluoropyridine >

2-fluoro-3-cyanopyridineSCHEMBL317521AC-262313-Pyridinecarbonitrile, 2-fluoro-FT-0615542SCHEMBL7759372SCHEMBL29422876CS-D1001

データベース識別子

CAS: 3939-13-7
PubChem CID: 2783254
DTXSID: DTXSID40382539
EC Number: 678-765-0
Nikkaji: J594.820G

物性

構造計算による物性

XLogP: 1
極性表面積: 36.7 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: 9
形式電荷: 0
複雑度: 137

物理化学的性質

融点: 27 · 27-30°C
沸点: 214.6 · 214.6±20.0 °C(Predicted)
比重(密度): 1.24 · 1.24±0.1 g/cm3(Predicted)
闪点: 98 ℃ · 98℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to lump
酸解離定数(Pka): -3.88 · -3.88±0.10(Predicted)
色: White to Dark green
BRN: 386567 · 386567
InChI: InChI=1S/C6H3FN2/c7-6-5(4-8)2-1-3-9-6/h1-3H
InChIKey: USIDQCCXMGJOJM-UHFFFAOYSA-N
SMILES: C1(F)=NC=CC=C1C#N
CAS データベース: 3939 · 3939-13-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 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. 4 (100%)

安全データ

wgk: 3
ridadr: 3276
hs_code: 29333990
risk_code: 20/21/22-36/37/38-5-36/38-22
hazard_code: Xi,Xn
hazard_note: Harmful/Irritant
safety_code: 26-36/37/39-36-24/25-23-3
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3-Cyano-2-fluoropyridine have been successfully used in preparation of compounds with diverse spectrum of biological activity. Other 3-cyano-2-fluoropyridine can potentially be used as promising agents for the positron emission tomography (PET). Additionally, it has previously been demonstrated that 3-cyanopyridines can be transformed into -amides, -carboxylic acids, and -esters.