4-シアノフェニル酢酸

4-Cyanophenylacetic acid

HCID 79587CAS 5462-71-5

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1ccc(CC(=O)O)cc1
InChIKey: WEBXRQONNWEETE-UHFFFAOYSA-N
分子式: C9H7NO2
平均分子量: 161.16 g/mol
単同位体質量: 161.04767846

名称と識別子

優先名称: 4-Cyanophenylacetic acid
IUPAC: 2-(4-cyanophenyl)acetic acid
現地名: 4-シアノフェニル酢酸
英語名: 4-Cyanophenylacetic acid
分子式: C9H7NO2
分子量: 161.16

名称と別名

4-Cyanophenylacetic acid2-(4-cyanophenyl)acetic acid5462-71-5Benzeneacetic acid, 4-cyano-4-Cyanobenzeneacetic acidYJK6AE7K3PNSC-14104EINECS 226-753-7DTXSID00203054NSC 14104RefChem:98657DTXCID00125545

名称をさらに表示

4-シアノフェニル酢酸2-(4-シアノフェニル)酢酸4-シアノベンゼン酢酸P-シアノフェニル酢酸4-Cyanophenylacetic acid 97%4-Cyanophenylacetic acid ,98%2-(4-cyanophenyl)ethanoic acid4-Cyanophenylacetic Acid(WX610399)

226-753-7WEBXRQONNWEETE-UHFFFAOYSA-N(4-Cyanophenyl)acetic acid(4-Cyano-phenyl)-acetic acid333406-09-0MFCD06798066(p-Cyanophenyl)acetic acidAcetic acid, (p-cyanophenyl)-

データベース識別子

CAS: 5462-71-5
PubChem CID: 79587
DTXSID: DTXSID00203054
UNII: YJK6AE7K3P
EC Number: 226-753-7
Nikkaji: J210.527F

物性

構造計算による物性

XLogP: 1.3
極性表面積: 61.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 208

物理化学的性質

融点: 150 · 150-154 °C(lit.)
沸点: 355.2 · 355.2±25.0 °C(Predicted)
比重(密度): 1.26 · 1.26±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 3 · CHCl3、THF、ジオキサンに可溶。
酸解離定数(Pka): 3.93 · 3.93±0.10(Predicted)
外見: 粉
色: 白色～薄茶色
InChI: InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12)
InChIKey: WEBXRQONNWEETE-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(C#N)C=C1

化学的性質

化学的特性Off-white crystals

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 75 reports by companies from 5 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: UN3439
hs_code: 29269090
risk_code: 22-36/38
hazard_code: Xn
safety_code: 26
hazard_class: 6.1
packing_group: III
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4-Cyanophenylacetic acid can be used as a nitrile precursor to synthesize 1,2,4,5-tetrazines by reacting with aliphatic nitriles and hydrazine in the presence of Lewis acid metal catalysts.It can also be used as a reactant to prepare: 4-pyrrolo[1,2-a]quinoxalin-4-ylbenzonitrile by copper-catalyzed reaction with 1-(2-aminoaryl)pyrrole in the presence of 2,2′-bipyridyl as the ligand.4-(1,2-Diphenyl-1H-imidazol-4-yl)benzonitrile by one-pot three-component reaction with N-phenylbenzamidine and nitromethane via activation of C-H and N-H bonds.4-Cyano-N,N-di-2-propen-1-ylbenzeneacetamide by reacting with diallylamine.