4,6-디아세틸레조르시놀

4,6-Diacetylresorcinol

HCID 75097CAS 2161-85-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)c1cc(C(C)=O)c(O)cc1O
InChIKey: GEYCQLIOGQPPFM-UHFFFAOYSA-N
분자식: C10H10O4
평균 분자량: 194.18 g/mol
단동위원소 질량: 194.0579088

개요

structure in first source

이름 및 식별자

우선 이름: 4,6-Diacetylresorcinol
IUPAC: 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone
현지명: 4,6-디아세틸레조르시놀
영어명: 4,6-Diacetylresorcinol
분자식: C10H10O4
분자량: 194.18

이름 및 동의어

4,6-Diacetylresorcinol2161-85-5Ethanone, 1,1'-(4,6-dihydroxy-1,3-phenylene)bis-1,1'-(4,6-Dihydroxy-1,3-phenylene)bisethan-1-oneDTXSID50175994N8PEC3MAX6RefChem:409062DTXCID4098485218-482-8resodiacetophenone1,1'-(4,6-Dihydroxy-1,3-phenylene)diethanone1-(5-acetyl-2,4-dihydroxyphenyl)ethanone

이름 더 보기

4,6-디아세틸레조르시놀AKOS 236-352,4-Diacetyl-1,5-benzenediol4,6-Diacetyl-1,3-dihydroxybenzene1,1'-(4,6-Dihydroxy-1,3-phenylene)5'-Acetyl-2',4'-dihydroxyacetophenone

1,1'-(4,6-Dihydroxy-1,3-phenylene)bisethanoneMFCD000176551,1'-(4,6-Dihydroxy-1,3-phenylene)-bis-ethanone1,3-diacetyl-4,6-dihydroxybenzene1-(5-acetyl-2,4-dihydroxyphenyl)ethan-1-oneSCHEMBL12589954,6-Diacetyl-1,3-benzenediolSY063326

데이터베이스 식별자

CAS: 2161-85-5
PubChem CID: 75097
DTXSID: DTXSID50175994
UNII: N8PEC3MAX6
EC Number: 218-482-8
Nikkaji: J13.650F

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 225

물리화학적 성질

녹는점: 178 · 178-180 °C(lit.)
끓는 점: 399.9 · 399.9±27.0 °C(Predicted)
밀도: 1.3 · 1.300±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 7.87 · 7.87±0.23(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 황백색까지
InChI: 1S/C10H10O4/c1-5(11)7-3-8(6(2)12)10(14)4-9(7)13/h3-4,13-14H,1-2H3
InChIKey: GEYCQLIOGQPPFM-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(C(C)=O)c(O)cc1O

화학적 성질

Off-white 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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. 4 (100%)

안전 데이터

wgk: 3
HS 번호: 29145090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도1,1′-(4,6-Dihydroxy-1,3-phenylene)bisethanone (4,6-diacetylresorcinol, DAR) may be used in the synthesis of the following:Schiff base ligandshexadentate chalcogenated bisimine ligands1,5-benzodiazepinesketimine of chitosanmannich baseshydrazone ligandsthiosemicarbazone, semicarbazone and thiocarbohydrazone ligandsbinuclear cobalt(II) and copper(II) complexes europium (III) complexes

일반 설명1,1′-(4,6-Dihydroxy-1,3-phenylene)bisethanone (4,6-diacetylresorcinol, DAR) is a bifunctional carbonyl compound. Its synthesis by acetylating resorcinol in the presence of zinc chloride has been reported. The crystal structure of DAR has been studied.

제조 방법 · 1건

Preparation by Friedel–Crafts acylation of resorcinol, with acetic anhydride, – in the presence of zinc chloride at 142–150° for 15 min (96%) or at 150–160° for 20 min (68%); – in the presence of ferric chloride. – in the presence of concentrated sulfuric acid at 130° for 15 min (15%) ; – in the presence of 70% perchloric acid at 125–135° for 15–20 min (42%) . with acetyl chloride, – in the presence of zinc chloride, at 120°; – in the presence of ferric chloride, at 150° for 15 min (60%) or at reflux for 30 min ; – in the presence of concentrated sulfuric acid (18%) . by a typical Friedel–Crafts reaction (24%).