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

HCID 521298CAS 50743-17-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#Cc1coc2ccccc2c1=O
InChIKey: SFWNPLLGXKJESA-UHFFFAOYSA-N
분자식: C10H5NO2
평균 분자량: 171.15 g/mol
단동위원소 질량: 171.0320284

개요

3-Cyanochromone is a member of chromones.

이름 및 식별자

우선 이름: 4-Oxo-4H-chromene-3-carbonitrile
IUPAC: 4-oxochromene-3-carbonitrile
영어명: 3-CYANOCHROMONE
분자식: C10H5NO2
분자량: 171.15

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 50.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 310

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 174 · 174-176 °C(lit.)
끓는 점: 278.3 · 278.3±40.0 °C(Predicted)
밀도: 1.34 · 1.34±0.1 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: 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

화학적 성질

light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (91.1%)

안전 데이터

wgk: 3
ridadr: 3276
HS 번호: 29329990
risk_code: 36/37/38-20/21/22-25-20/21
hazard_code: Xn,Xi,T
safety_code: 36/37/39-26-36-45-36/37-24/25
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 3 OralAcute Tox. 4 DermalAcute Tox. 4 Inhalation
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 2건

용도3-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

일반 설명3-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.