3-クロロ-4-フルオロベンゾニトリル

3-Chloro-4-fluorobenzonitrile

HCID 145525

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 117482-84-5
標準SMILES: N#Cc1ccc(F)c(Cl)c1
InChIKey: VAHXXQJJZKBZDX-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: 3-Chloro-4-fluorobenzonitrile
IUPAC: 3-chloro-4-fluorobenzonitrile
現地名: 3-クロロ-4-フルオロベンゾニトリル
英語名: 3-Chloro-4-fluorobenzonitrile
分子式: C7H3ClFN
分子量: 155.56

名称と別名

3-Chloro-4-fluorobenzonitrile117482-84-5DTXSID10151794RefChem:93425DTXCID8074285628-619-7VAHXXQJJZKBZDX-UHFFFAOYSA-NBenzonitrile, 3-chloro-4-fluoro-3-Chloro-4-fluoro-benzonitrileMFCD000154313-chloro-4-fluorobenzenecarbonitrile3-chloro-4-florobenzonitrile

名称をさらに表示

3-クロロ-4-フルオロベンゾニトリル３クロロ４フルオロベンゾニトリル3-Chloro-4-fluorobenzonitrile99%3-Chloro-4-fluorobenzonitrile >3-Chloro-4-fluorobenzonitrile 99%3-Chloro-4-fluorobenzonitrile, 98+%3-chloro-4-fluorophenyl-carbonitrile

3-chloro,4-fluorobenzonitrile3-Chloro4-fluorobenzo-nitrileSCHEMBL2333803-chloro-4-fluoro benzonitrileorb30303773-Chloro-4-fluorobenzo-nitrileSCHEMBL31195830Fr13953

データベース識別子

CAS: 117482-84-5
PubChem CID: 145525
DTXSID: DTXSID10151794
EC Number: 628-619-7
Nikkaji: J1.374.308H

物性

構造計算による物性

XLogP: 2.5
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: 69 · 69-71 °C(lit.)
沸点: 135 °C · 135 °C / 65mmHg
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: 4740501 · 4740501
InChI: InChI=1S/C7H3ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKey: VAHXXQJJZKBZDX-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C(Cl)=C1
CAS データベース: 117482 · 117482-84-5(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Chloro-4-fluorobenzonitrile(117482-84-5)

化学的性質

化学的特性Slightly yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (95.8%): 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 (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,T,Xi
hazard_note: Toxic
safety_code: 26-37/39-36/37/39
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3-Chloro-4-fluorobenzonitrile may be used in the preparation of ethyl 5-(2-chloro-4-cyanophenoxy)indoline-1-carboxylate and 3-chloro-4-(indolin-5-yloxy)benzonitrile.

一般的な説明The FTIR and Raman spectra of 3-chloro-4-fluorobenzonitrile by ab initio HF and density functional method has been reported. Reaction of 3-chloro-4-fluorobenzonitrile with potassium fluoride in 1,3-dimethylimidazolidine-2-one (DMI) has been reported.