CAS 1983-81-9 4,7-Dihydroxycoumarin (HCID 54679630)

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기본 정보

CAS: 1983-81-9
표준 SMILES: O=c1cc(O)c2ccc(O)cc2o1
InChIKey: CYSRKZFPSNZSCS-UHFFFAOYSA-N
분자식: C9H6O4
평균 분자량: 178.14 g/mol
단동위원소 질량: 178.02660867

개요

4,7-Dihydroxy-2H-1-benzopyran-2-one is a hydroxycoumarin.

이름 및 식별자

우선 이름: 4,7-Dihydroxycoumarin
IUPAC: 4,7-dihydroxychromen-2-one
현지명: 4,7-디하이드록시쿠마린
영어명: 4,7-Dihydroxycoumarin
분자식: C9H6O4
분자량: 178.14

이름 및 동의어

4,7-Dihydroxycoumarin4,7-Dihydroxy-2H-chromen-2-one2H-1-BENZOPYRAN-2-ONE, 4,7-DIHYDROXY-4,7-Dihydroxy-2H-1-benzopyran-2-oneCoumarin, 4,7-dihydroxy-4,7-Dihydroxy-coumarinDTXSID70173558NSC 136214RefChem:96730DTXCID2096049688-530-4CYSRKZFPSNZSCS-UHFFFAOYSA-N

이름 더 보기

4,7-디하이드록시쿠마린AURORA KA-37434,7-HYDROXY-COUMARIN4,7-Dihydroxychromen-4-one4,7-Dihydroxy-2-oxo-2H-1-benzopyran4,7-DIHYDROXYCOUMARIN, 10 mM in DMSO4,7-dihydroxy-2H-benzenebenzo2-pyranone

1983-81-94,7-dihydroxychromen-2-oneMFCD00203882NSC136214NSC-136214CHEMBL328104,7-Dihydroxy-chromen-2-oneHMS2269H19

데이터베이스 식별자

CAS: 1983-81-9
PubChem CID: 54679630
DTXSID: DTXSID70173558
ChEMBL: CHEMBL32810
ChEBI: CHEBI:173820

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 258

실험 및 물리화학적 성질

Melting Point282 °C

Physical DescriptionSolid

물리화학적 성질

녹는점: 275 · 275-280 °C
끓는 점: 445.5 · 445.5±45.0 °C(Predicted)
밀도: 1.612 · 1.612±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 4.5 · 4.50±1.00(Predicted)
물리적 상태: powder to crystal
색상: Light yellow to Yellow to Orange
InChI: 1S/C9H6O4/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,10-11H
InChIKey: CYSRKZFPSNZSCS-UHFFFAOYSA-N
SMILES: Oc1ccc2C(O)=CC(=O)Oc2c1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.