2',6'-Dihydroxyacetophenon

2',6'-Dihydroxyacetophenone

HCID 69687CAS 699-83-2

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Grundinformationen

Standard-SMILES: CC(=O)c1c(O)cccc1O
InChIKey: YPTJKHVBDCRKNF-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734412

Überblick

2',6'-Dihydroxyacetophenone is an aromatic ketone.

Namen und Bezeichner

Bevorzugter Name: 2',6'-Dihydroxyacetophenone
IUPAC: 1-(2,6-dihydroxyphenyl)ethanone
Lokaler Name: 2',6'-Dihydroxyacetophenon
Englischer Name: 2',6'-Dihydroxyacetophenone
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

2',6'-Dihydroxyacetophenone699-83-21-(2,6-Dihydroxyphenyl)ethanone2,6-Dihydroxyacetophenone2-Acetylresorcinol1-(2,6-dihydroxyphenyl)ethan-1-oneEthanone, 1-(2,6-dihydroxyphenyl)-gamma-Resacetophenone1,3-Benzenediol, 2-acetyl-Acetophenone, 2',6'-dihydroxy-NSC-61588BO51G3Y2

Weitere Namen anzeigen

Sodium Cromoglicate EP Impurity A2-hydroxy-1-(2-hydroxyphenyl)ethan-1-oneNSC 6152,6-DHAPCompound Fr16683

DTXSID00220185RefChem:80167DTXCID00142676211-833-6Resorcinol, 2-acetyl-.gamma.-ResacetophenoneMFCD00002270Acetyl-2,6-dihydroxybenzene

Datenbank-Bezeichner

CAS: 699-83-2
PubChem CID: 69687
DTXSID: DTXSID00220185
ChEMBL: CHEMBL454739
ChEBI: CHEBI:173644
UNII: 88BO51G3Y2
EC Number: 211-833-6
Nikkaji: J141.629D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 145

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Melting Point155 - 156 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 156 · 156-158 °C(lit.)
Siedepunkt: 234.6 °C · 234.6°C (rough estimate)
Dichte: 1.2143 · 1.2143 (rough estimate)
Brechungsindex: 1.4447 · 1.4447 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 50 mg/mL, · dioxane: 50 mg/mL, clear
pka: 9.65 · 9.65±0.10(Predicted)
Aggregatzustand: Powder
Farbe: Yellow-beige
Wasserlöslichkeit: sparingly soluble
BRN: 1366061 · 1366061
InChI: InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
InChIKey: YPTJKHVBDCRKNF-UHFFFAOYSA-N
SMILES: C(=O)(C1=C(O)C=CC=C1O)C
LogP: 1.922 · 1.922 (est)
CAS Datenbank: 699 · 699-83-2(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2',6'-Dihydroxyacetophenone(699-83-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (96.4%): 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 56 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18273

2',6'-Dihydroxyacetophenone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (96.4%)

Sicherheitsdaten

wgk: 3
hs_code: 29145000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Verwendung und Herstellung

UsesSynthetic Polymer MALDI Matrix Compounds

Anwendungen

Verwenden2'',6''-Dihydroxyacetophenone (cas# 699-83-2) is a compound useful in organic synthesis.

Darstellung

synthetischePreparation by hydrolysis of 8-acetyl-4-methyl-umbelliferone (8-acetyl-7-hydroxy-4-methylcoumarin) with aqueous sodium hydroxide solution at reflux (56–73%).