2-クロロ-6-フルオロベンゾニトリル

2-Chloro-6-fluorobenzonitrile

HCID 69587CAS 668-45-1

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1c(F)cccc1Cl
InChIKey: XPTAYRHLHAFUOS-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-6-fluorobenzonitrile
IUPAC: 2-chloro-6-fluorobenzonitrile
現地名: 2-クロロ-6-フルオロベンゾニトリル
英語名: 2-Fluoro-6-Chlorobenzonitrile
分子式: C7H3ClFN
分子量: 155.56

名称と別名

2-Chloro-6-fluorobenzonitrile668-45-1Benzonitrile, 2-chloro-6-fluoro-EINECS 211-571-2DTXSID70216919RefChem:469633DTXCID50139410211-571-22-Fluoro-6-chlorobenzonitrileMFCD000017802-chloro-6-fluoro-benzonitrile2-Chloro-6-fluorobenzonitrile, 98%

名称をさらに表示

2-クロロ-6-フルオロベンゾニトリル6-フルオロ-2-クロロベンゾニトリル2-フルオロ-6-クロロベンゾニトリル２クロロ６フルオロベンゾニトリルAKOS BBS-00006480LABOTEST-BB LT001596272-Chlor-6-fluorbenzonitril6-Chloro-2-Fluorobenzonitrile6-Fluoro-2-chlorobenzonitrile2-Chloro-6-fluorobenzonitrile98%

3Q73QG9GNL2-Chloro-6-fluorocyanobenzeneSCHEMBL186023orb3030436SCHEMBL5327680SCHEMBL27986202Fr138662-chloro-6-fluorobenzenecarbonitrile

データベース識別子

CAS: 668-45-1
PubChem CID: 69587
DTXSID: DTXSID70216919
UNII: 3Q73QG9GNL
EC Number: 211-571-2
Nikkaji: J205.966E

物性

構造計算による物性

XLogP: 2.2
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

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles

Physical DescriptionCrystalline powder; [MSDSonline]

物理化学的性質

融点: 55 · 55-59 °C(lit.)
沸点: 104 °C11 · 104 °C11 mm Hg(lit.)
比重(密度): 1.376 · 1.3760 (estimate)
闪点: 104 · 104-105°C/11mm
貯蔵温度: Sealed in dry,Room Temperature
水溶解度: Insoluble in water
外見: powder to crystal
色: White to Light yellow
BRN: 1940332 · 1940332
InChI: InChI=1S/C7H3ClFN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
InChIKey: XPTAYRHLHAFUOS-UHFFFAOYSA-N
SMILES: C(#N)C1=C(F)C=CC=C1Cl
CAS データベース: 668 · 668-45-1(CAS DataBase Reference)

化学的性質

化学的特性colourless to light beige crystals, crystalline

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (95.7%): 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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Benzonitrile, 2-chloro-6-fluoro-

Hazards SummaryAn irritant; [MSDSonline] See NITRILES.

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

安全データ

wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 29269095
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-37/39-36/37/39-36
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-Chloro-6-fluorobenzonitrile was used in the synthesis of:rac-2-chloro-6-(oxiran-2-ylmethoxy)benzonitrilehigh-molecular-weight, soluble polyarylether alternating copolymers containing pendent cyano groups

一般的な説明2-Chloro-6-fluorobenzonitrile is an inhibitor of cellulose synthesis.