2-フルオロ-5-ニトロベンゾニトリル

2-Fluoro-5-nitrobenzonitrile

HCID 519417

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 17417-09-3
標準SMILES: N#Cc1cc([N+](=O)[O-])ccc1F
InChIKey: YLACBMHBZVYOAP-UHFFFAOYSA-N
分子式: C7H3FN2O2
平均分子量: 166.11 g/mol
単同位体質量: 166.01785556

名称と識別子

優先名称: 2-Fluoro-5-nitrobenzonitrile
IUPAC: 2-fluoro-5-nitrobenzonitrile
現地名: 2-フルオロ-5-ニトロベンゾニトリル
英語名: 2-Fluoro-5-nitrobenzonitrile
分子式: C7H3FN2O2
分子量: 166.11

名称と別名

2-Fluoro-5-nitrobenzonitrile17417-09-3DTXSID20334011RefChem:87109DTXCID30285101624-527-6YLACBMHBZVYOAP-UHFFFAOYSA-NBenzonitrile, 2-fluoro-5-nitro-MFCD000422992-fluoro-5-nitro-benzonitrile2-fluoro-5-nitrobenzenecarbonitrile3-Cyano-4-fluoronitrobenzene

名称をさらに表示

2-フルオロ-5-ニトロベンゾニトリル3-シアノ-4-フルオロニトロベンゼン2‐フルオロ‐5‐ニトロベンゾニトリルBUTTPARK 33\08-18uoro-5-nitrobenzonitriLFluoro-5-nitrobenzonitrile2-Fluoro-5-nitrobenzenenitrile2-Fluoro-5-nitrobenzonitrile>3-Cyano-4-fluoro-1-nitrobenzene2-Fluoro-5-nitrobenzonitrile97%

5-nitro-2-fluorobenzonitrileSCHEMBL5943905-nitro-2-fluoro-benzonitrileCS-D09972-Fluoro-5-nitrobenzonitrile, 97%SBB064336STK801378AKOS000266568

データベース識別子

CAS: 17417-09-3
PubChem CID: 519417
DTXSID: DTXSID20334011
EC Number: 624-527-6
Nikkaji: J826.121K

物性

構造計算による物性

XLogP: 1.6
極性表面積: 69.6 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: 12
形式電荷: 0
複雑度: 229

物理化学的性質

融点: 76 · 76-80 °C (lit.)
沸点: 94 °C · 94 °C / 0.5mmHg
比重(密度): 1.41 · 1.41±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
水溶解度: Insoluble in water
外見: powder to crystal
色: White to Yellow to Green
BRN: 2048720 · 2048720
InChI: InChI=1S/C7H3FN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChIKey: YLACBMHBZVYOAP-UHFFFAOYSA-N
SMILES: C(#N)C1=CC([N+]([O-])=O)=CC=C1F
CAS データベース: 17417 · 17417-09-3(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+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 48 reports by companies from 8 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 (95.8%)

安全データ

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36-36/37/39
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2-Fluoro-5-nitrobenzonitrile may be used in the preparation of:2-fluoro-5-aminobenzonitrileethyl 3-amino-5-nitro-benzo[b]thiophene-2-carboxylate1-methyl-5-nitro-1H-indazol-3-ylamine

一般的な説明2-Fluoro-5-nitrobenzonitrile can be prepared from 2-fluorobenzonitrile via nitration.