クロモン-3-カルボニトリル

4-Oxo-4H-chromene-3-carbonitrile

HCID 521298CAS 50743-17-4

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
分子式: C10H5NO2
平均分子量: 171.15 g/mol
単同位体質量: 171.0320284

概要

3-Cyanochromone is a member of chromones.

名称と識別子

優先名称: 4-Oxo-4H-chromene-3-carbonitrile
IUPAC: 4-oxochromene-3-carbonitrile
現地名: クロモン-3-カルボニトリル
英語名: 3-CYANOCHROMONE
分子式: C10H5NO2
分子量: 171.15

名称と別名

4-Oxo-4H-chromene-3-carbonitrileRefChem:526193677-859-93-Cyanochromone50743-17-4Chromone-3-carbonitrile4-oxochromene-3-carbonitrile4-Oxo-4H-1-benzopyran-3-carbonitrileMFCD000526043-Cyanochromone, 97%Maybridge1_0061484-oxo-chromene-3-carbonitrile

名称をさらに表示

クロモン-3-カルボニトリル３シアノクロモン3-シアノクロモン4-オキソ-4H-1-ベンゾピラン-3-カルボニトリル4-オキソ-γ-クロメン-3-カルボニトリル4-オキソ-4H-クロメン-3-カルボニトリル3-シアノ-4H-1-ベンゾピラン-4-オンBUTTPARK 29\06-393-Cyanochromone,97%3-Cyano-4-chromanoneLABOTEST-BB LT001601573-CyanochroMone, 97% 5GRchromone -3-carbonitriteChromone-3-carbonitrile >4-oxochromene-3-carbonitrile

FC12CHEMBL3278535HMS558P10CCG-17384-Oxo-4H-chromene-3-carbonitrile #LS-13735CS-0088469D81707

データベース識別子

CAS: 50743-17-4
PubChem CID: 521298
DTXSID: DTXSID10334606
ChEMBL: CHEMBL3278535
ChEBI: CHEBI:194664
EC Number: 677-859-9
Nikkaji: J523.950H

物性

構造計算による物性

XLogP: 1.5
極性表面積: 50.1 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 13
形式電荷: 0
複雑度: 310

実験および物理化学的性質

SpringerMaterials PropertiesChemical shift

物理化学的性質

融点: 174 · 174-176 °C(lit.)
沸点: 278.3 · 278.3±40.0 °C(Predicted)
比重(密度): 1.34 · 1.34±0.1 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
色: White to Yellow to Green
InChI: InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
SMILES: C1OC2=CC=CC=C2C(=O)C=1C#N
CAS データベース: 50743 · 50743-17-4(CAS DataBase Reference)

化学的性質

化学的特性light yellow crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (91.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 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. 3 (91.1%)

安全データ

wgk: 3
ridadr: 3276
hs_code: 29329990
risk_code: 36/37/38-20/21/22-25-20/21
hazard_code: Xn,Xi,T
hazard_note: Irritant
safety_code: 36/37/39-26-36-45-36/37-24/25
hazard_class: 6.1
packing_group: III
毒劇物取締法: 劇物
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalAcute Tox. 4 Inhalation
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用3-Cyanochromone may be used in the syntheses of following: 2-aminochromone-3-carboxamide3-amino-4H-chromeno[3,4-d]isoxazol-4-one 3-(diaminomethylene)chroman-2,4-dione functionalized novel spirobenzofuranones6H-bis-[1]-benzopyrano[2,3-b:3′,4′-e]pyridin-8(8H)ones and 3-(2′-hydroxybenzoyl)-5H-[1]benzopyrano[4,3-b]pyridine

一般的な説明3-Cyanochromone (4-Oxo-4H-1-benzopyran-3-carbonitrile), a 3-substituted chromone, is a cyano substituted 1-benzopyran-4-one. It is an α,β-unsaturated nitrile and also an α,β-unsaturated ketone. Its molecule has electron deficiency at 3 sites i.e C (carbon) at second position, C of cyano and carbonyl group. 2-Amino-3-(alkyliminomethyl)chromones are obtained as major products during its reaction with aliphatic amines.