3-Formylchromone (HCID 87112)

이름 및 식별자

우선 이름: 3-Formylchromone
IUPAC: 4-oxochromene-3-carbaldehyde
영어명: Chromone-3-carboxaldehyde
분자식: C10H6O3
분자량: 174.15

이름 및 동의어

17422-74-1Chromone-3-carboxaldehyde3-Formylchromone4-oxochromene-3-carbaldehydeBLA42VBH65NSC-291317DTXSID30169795RefChem:1067847DTXCID1092286241-451-54-Oxo-4H-chromene-3-carbaldehyde4-Oxo-4H-1-benzopyran-3-carboxaldehyde

이름 더 보기

KAN-104141AKOS B022468AURORA KA-4820BUTTPARK 29\06-40AKOS BBS-000069523-Formylchromone 97%3-CHROMONECARBALDEHYDECHROMONE-3-CARBOXALDEHYD

4H-1-Benzopyran-3-carboxaldehyde, 4-oxo-MFCD00014667EINECS 241-451-5NSC291317UNII-BLA42VBH65CHEMBL869054-oxo-chromene-3-carbaldehyde4-oxo-1-benzopyran-3-carboxaldehyde

데이터베이스 식별자

CAS: 17422-74-1
PubChem CID: 87112
DTXSID: DTXSID30169795
ChEMBL: CHEMBL86905
UNII: BLA42VBH65
EC Number: 241-451-5
Nikkaji: J287.046K

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 267

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

녹는점: 151 · 151-153 °C (lit.)
끓는 점: 245.11 °C · 245.11°C (rough estimate)
밀도: 1.2135 · 1.2135 (rough estimate)
굴절률: 1.45 · 1.4500 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
색상: 오렌지 레드
BRN: 472849 · 472849
InChI: InChI=1S/C10H6O3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-6H
InChIKey: FSMYWBQIMDSGQP-UHFFFAOYSA-N
SMILES: C1OC2=CC=CC=C2C(=O)C=1C=O

화학적 성질

orange crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29329900
hazard_code: Xi
safety_code: 24/25
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도3-Formylchromone may be used in the following studies:Preparation of library of novel (E)-3-(2-arylcarbonyl-3-(arylamino)allyl)-4H-chromen-4-ones, by three-component domino reactions with (E)-3-(dimethylamino)-1-arylprop-2-en-1-ones and anilines under catalyst-free conditions.Facile and ecofriendly synthesis of new chromonyl chalcones.Synthesis of 3-(2-hydroxybenzoyl)quinolines and 7H-chromeno[3,2-c]quinolin-7-ones.

일반 설명Electrospray ionization mass spectrometry (ESI-MS) of protonated 3-formylchromone (3-FC) shows loss of H2 as a major fragmentation route to yield a ketene cation, which on reaction with water forms a protonated carboxylic acid. The invivo salubrious effects of 3-FC against nitrosodiethylamine (NDEA) mediated early hepatocellular carcinogenesis has been investigated. Synthesis and characterization of 3-FC and its derivatives has been reported.