기본 정보
- CAS
2161-86-6- 표준 SMILES
CC(=O)c1c(O)cc(O)c(C(C)=O)c1O- InChIKey
PIFFQYJYNWXNGE-UHFFFAOYSA-N- 분자식
- C10H10O5
- 평균 분자량
- 210.18 g/mol
- 단동위원소 질량
- 210.05282342
개요
2,4-diacetylphloroglucinol is a benzenetriol that is phloroglucinol in which two of the ring hydrogens are replaced by acetyl groups. It has a role as an antifungal agent and a bacterial metabolite. It is a benzenetriol, a diketone, a methyl ketone and an aromatic ketone. It is functionally related to a phloroglucinol. It is a conjugate acid of a 2,4-diacetylphloroglucinol(1-).
이름 및 식별자
- 우선 이름
- 2,4-Diacetylphloroglucinol
- IUPAC
- 1-(3-acetyl-2,4,6-trihydroxyphenyl)ethanone
- 현지명
- 1-(3-아세틸-2,4,6-트리히드록시페닐)에탄-1-온
- 영어명
- 1-(3-ACETYL-2,4,6-TRIHYDROXYPHENYL)ETHAN-1-ONE
- 분자식
- C10H10O5
- 분자량
- 210.18
이름 및 동의어
2,4-Diacetylphloroglucinol2161-86-61-(3-acetyl-2,4,6-trihydroxyphenyl)ethanone8XV4YYO3WNCHEBI:786881,1'-(2,4,6-Trihydroxy-1,3-phenylene)bisethanoneDTXSID10175995RefChem:822422,4-DAPGDTXCID90984861-(3-acetyl-2,4,6-trihydroxyphenyl)ethan-1-oneMFCD00100483
이름 더 보기
1-(3-아세틸-2,4,6-트리히드록시페닐)에탄-1-온DAPGDiacetylphloroglucinolK2【pharmaceutical】K-2【pharmaceutical】diacetyl-phloroglucinoPhloroglucinol 2,4-Diacetyl2,4-Diacetylbenzene-1,3,5-triol 96%
1,1'-(2,4,6-trihydroxy-1,3-phenylene)diethanonePHLOROGLUCINOL, DIACETYL-1-(3-acetyl-2,4,6-trihydroxy-phenyl)ethanoneCHEMBL276139IPO 15474FS2,4-Diacetylbenzene-1,3,5-triolBDBM504565931,5-diacetyl-2,4,6-trihydroxybenzene
데이터베이스 식별자
- CAS
2161-86-6- PubChem CID
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 94.8 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 249
물리화학적 성질
- 녹는점
- 164 °C · 164 °C
- 끓는 점
- 374.7 · 374.7±42.0 °C(Predicted)
- 밀도
- 1.422 · 1.422±0.06 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C Freezer
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 7.67 · 7.67±0.28(Predicted)
- 색상
- 옅은 오렌지색부터 밝은 베이지색까지
- InChI
- InChI=1S/C10H10O5/c1-4(11)8-6(13)3-7(14)9(5(2)12)10(8)15/h3,13-15H,1-2H3
- InChIKey
- PIFFQYJYNWXNGE-UHFFFAOYSA-N
- SMILES
- C1(C(=O)C)=C(O)C=C(O)C(C(=O)C)=C1O
화학적 성질
Light Pink Solid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 3 reports by companies from 3 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
- HS 번호
- 2909309090
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties.
Substances that inhibit the growth or reproduction of BACTERIA.
제조 방법
Preparation by Friedel–Crafts acylation of phloroglucinol, with acetic acid, – by using boron trifluoride-acetic acid complex at 28–30° for 18 h (85%)with acetic anhydride, – in the presence of boron trifluoride-ethyl ether complex at 20° for 1 h (80%) – in the presence of zinc chloride at 145–150° for 15 min (25%); – in the presence of concentrated sulfuric acid (24%) with acetyl chloride, – (4 equiv.) in the presence of ferric chloride – in ethyl ether in the presence of aluminium chloride at r.t. for 5 days (8).
상·하류 제품 정보
상류 원료
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