2-クロロ-4-フルオロベンゾニトリル

2-Chloro-4-fluorobenzonitrile

HCID 109000CAS 60702-69-4

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc(F)cc1Cl
InChIKey: PGKPNNMOFHNZJX-UHFFFAOYSA-N
分子式: C7H3ClFN
平均分子量: 155.55 g/mol
単同位体質量: 154.993805

名称と識別子

優先名称: 2-Chloro-4-fluorobenzonitrile
IUPAC: 2-chloro-4-fluorobenzonitrile
現地名: 2-クロロ-4-フルオロベンゾニトリル
英語名: 2-Chloro-4-fluorobenzonitrile
分子式: C7H3ClFN
分子量: 155.56

名称と別名

2-Chloro-4-fluorobenzonitrile60702-69-44-Fluoro-2-chlorobenzonitrileBenzonitrile, 2-chloro-4-fluoro-2R9WPL55Q8EINECS 262-384-8DTXSID30209524RefChem:86234DTXCID80132015262-384-8PGKPNNMOFHNZJX-UHFFFAOYSA-NMFCD00042523

名称をさらに表示

2-クロロ-4-フルオロベンゾニトリル２クロロ４フルオロベンゾニトリル2‐クロロ‐4‐フルオロベンゾニトリル2-Chlor-4-fluorbenzonitrilChloro-4-fluorobenzonitrile4-Fluoro-2-Chloro benzonitrile2-Chloro-4-fluorobenzonitrile99%2-Chloro-4-fluorobenzonitrile 99%2-Chloro-4-fluorobenzonitrile >2-chloro-4-fluorobenzenecarbonitrile2-chloro-4-fluoro-benzonitrile, 98%min

2-chloro-4-fluoro-benzonitrile2-chloro-4fluorobenzonitrileUNII-2R9WPL55Q82-chloro-4-florobenzonitrile4-fluoro-(2-chloro)benzonitrile2-chloro-4-fluorobenzenecarbonitrile2-Chloro-4-fluorobenzonitrile, 99%CS-W018016

データベース識別子

CAS: 60702-69-4
PubChem CID: 109000
DTXSID: DTXSID30209524
UNII: 2R9WPL55Q8
EC Number: 262-384-8
Nikkaji: J268.268K

物性

構造計算による物性

XLogP: 2.4
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 10
形式電荷: 0
複雑度: 162

物理化学的性質

融点: 64 · 64-66 °C(lit.)
沸点: 233.4 · 233.4±20.0 °C(Predicted)
比重(密度): 1.376 · 1.3760 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Almost white
BRN: 6323034 · 6323034
InChI: InChI=1S/C7H3ClFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
InChIKey: PGKPNNMOFHNZJX-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C=C1Cl
CAS データベース: 60702 · 60702-69-4(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Chloro-4-fluorobenzonitrile(60702-69-4)

化学的性質

化学的特性semi-transparent crystalline chunks

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (91.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 (91.7%)

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: Harmful/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。

説明2-Chloro-4-fluorobenzonitrile is an organohalogen compound that can be used for aryl dechlorination and defluorination reactions using organic super photoreductants. The use of a light emitting diode to directly excite the super electron donor tetrakis(dimethylamino)ethylene (TDAE) at 440 or 390 nm provides a quantitative reductant capable of reducing aryl chlorides and fluorides. The photoactive excited state lifetime of TDAE in cyclohexane is 17.3 ns at room temperature, with an oxidation potential of about -3.4 V for SCE.

使用2-Chloro-4-fluorobenzonitrile may be used in the preparation of 2-chloro-3,4-diaminobenzonitrile.