CAS 5396-18-9 1-(2-Hydroxy-3,4-dimethoxyphenyl)ethan-1-one (HCID 219639)

기본 정보

CAS: 5396-18-9
표준 SMILES: COc1ccc(C(C)=O)c(O)c1OC
InChIKey: BCEPNLMYVYJIHU-UHFFFAOYSA-N
분자식: C10H12O4
평균 분자량: 196.2 g/mol
단동위원소 질량: 196.07355886

이름 및 식별자

우선 이름: 1-(2-Hydroxy-3,4-dimethoxyphenyl)ethan-1-one
IUPAC: 1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone
영어명: 2'-HYDROXY-3',4'-DIMETHOXYACETOPHENONE
분자식: C10H12O4
분자량: 196.2

이름 및 동의어

1-(2-hydroxy-3,4-dimethoxyphenyl)ethan-1-oneDTXSID40277214RefChem:422180DTXCID90228372680-108-85396-18-91-(2-hydroxy-3,4-dimethoxyphenyl)ethanone3',4'-Dimethoxy-2'-hydroxyacetophenone2'-HYDROXY-3',4'-DIMETHOXYACETOPHENONE3,4-dimethoxy-2-hydroxyacetophenoneGallacetophenone 3',4'-dimethyl etherMFCD00016684

이름 더 보기

AKOS 212-803,4-Methoxy-2-Hydroxyacetophenone2-HYDROXY-3,4'-DIMETHOXYACETOPHENONEGallacetophenone 3’，4’-Dimethyl Ether

2-hydroxy-3,4-dimethoxyacetophenoneNSC1181Ethanone, 1-(2-hydroxy-3,4-dimethoxyphenyl)-SCHEMBL335038SCHEMBL29405531NSC-1181Gallacetophenone 3,4-Dimethyl EtherGallacetophenone-3,4-dimethyl ether

데이터베이스 식별자

CAS: 5396-18-9
PubChem CID: 219639
DTXSID: DTXSID40277214
EC Number: 680-108-8
Nikkaji: J414.232B

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 204

물리화학적 성질

녹는점: 75 · 75-77°C
끓는 점: 308.1 · 308.1±37.0 °C(Predicted)
밀도: 1.172 · 1.172±0.06 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: 클로로포름, 메탄올에 용해됨
산도 계수 (pKa): 9.79 · 9.79±0.15(Predicted)
물리적 상태: 가루
색상: 회백색
InChI: InChI=1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3
InChIKey: BCEPNLMYVYJIHU-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=C(OC)C(OC)=C1O)C

화학적 성질

Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

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

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29145090
hazard_code: Xi
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Gallacetophenone 3’,4’-Dimethyl ether is a phenolic compound with potential 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging activity.

제조 방법

Preparation by reaction of acetyl chloride on pyrogallol trimethyl ether,with aluminium chloride in carbon disulfide, in boiling ethyl ether (77%) or in benzene at 45–50° (77%) with mercuric chloride without solvent at 100° (40%).

상·하류 제품 정보

상류 원료

1-(2-Hydroxy-3,4-dimethoxyphenyl)ethan-1-one