2',4',6'-Trihydroxyacetophenone

HCID 68073CAS 480-66-0
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
CC(=O)c1c(O)cc(O)cc1O
InChIKey
XLEYFDVVXLMULC-UHFFFAOYSA-N
분자식
C8H8O4
평균 분자량
168.15 g/mol
단동위원소 질량
168.04225874

개요

2',4',6'-trihydroxyacetophenone is a benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has a role as a MALDI matrix material and a plant metabolite. It is a benzenetriol, a methyl ketone and an aromatic ketone.

이름 및 식별자

우선 이름
2',4',6'-Trihydroxyacetophenone
IUPAC
1-(2,4,6-trihydroxyphenyl)ethanone
영어명
2',4',6'-Trihydroxyacetophenone monohydrate
분자식
C8H8O4
분자량
168.15

이름 및 동의어

480-66-01-(2,4,6-Trihydroxyphenyl)ethanone2',4',6'-TrihydroxyacetophenonePHLOROACETOPHENONE2,4,6-TrihydroxyacetophenoneAcetophloroglucineAcetylphloroglucinol2-AcetylphloroglucinolEthanone, 1-(2,4,6-trihydroxyphenyl)-1-(2,4,6-Trihydroxyphenyl)ethan-1-one2,4,6-trihydroxy-acetophenone8L7XD8830T
이름 더 보기
THAPPhloracetophenonePhloracetopheneMonoacetylphloroglucinol2-Acetylphloroglucinol hydrate2,4,6-trihydroxylacetophenone monohydrateNSC 54927
NSC-54927DTXSID5060061CHEBI:643441-(2,4,6-trihydroxyphenyl]ethanone2,4,6-THARefChem:861870DTXCID5040598207-556-5

데이터베이스 식별자

CAS
480-66-0
PubChem CID
68073
DTXSID
DTXSID5060061
ChEMBL
CHEMBL452477
ChEBI
CHEBI:64344
UNII
8L7XD8830T
EC Number
207-556-5
Nikkaji
J6.168I

물성

구조 계산 물성

XLogP
1.1
극성 표면적
77.8 Ų
수소 결합 공여자 수
3
수소 결합 수용자 수
4
회전 가능 결합 수
1
무거운 원자 수
12

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point219 °C
Physical DescriptionSolid
Collision Cross Section · 2건

129 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

126.29 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점
219 · 219-221 °C(lit.)
끓는 점
257.07 °C · 257.07°C (rough estimate)
밀도
1.3037 · 1.3037 (rough estimate)
굴절률
1.509 · 1.5090 (estimate)
저장 조건
30 °C · Store below +30°C.
용해도
DMSO (Sparingly), Ethanol (Slightly), Methanol (Slightly), Water (Very Slightly,

화학적 성질

Light Brown 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 48 reports by companies from 6 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
tsca
TSCA listed
rtecs
AN0528000
HS 번호
29145000
risk_code
36/37/38
hazard_code
Xi

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

용도 및 제조

UsesSynthetic Polymer MALDI Matrix Compounds
General Manufacturing InformationEthanone, 1-(2,4,6-trihydroxyphenyl)-: ACTIVE
제조 방법 · 1건

Preparation by reaction of acetic anhydride on phloroglucinol,with concentrated sulfuric acid at 130° (70%)with boron trifluoride at 10° (62.5–68%) with zinc chloride at 145–150° (50%)with Amberlite IR-120 or Zeokarb 225 (cation exchange resins, sulfonic acid type) at 160° (39%).

상·하류 제품 정보

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
南京兰亚化工贸易有限公司+86-25-8331-5620 · [email protected]
추가 설명 · 1건

정의ChEBI: A benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acid c glycans and glycopeptides.

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19건
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