4-Hydroxy-3-methylacetophenon

4'-Hydroxy-3'-methylacetophenone

HCID 70135CAS 876-02-8

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Grundinformationen

Standard-SMILES: CC(=O)c1ccc(O)c(C)c1
InChIKey: LXBHHIZIQVZGFN-UHFFFAOYSA-N
Summenformel: C9H10O2
Durchschnittliche Molmasse: 150,17 g/mol
Monoisotopische Masse: 150,06807956

Überblick

4-hydroxy-3-methylacetophenone is a monohydroxyacetophenone that is acetophenone carrying methyl and hydroxy groups at positions 3 and 4, respectively. It has a role as an insect attractant and a volatile oil component. It is a hydroxytoluene, a monohydroxyacetophenone and a member of phenols. It is functionally related to an acetophenone.

Namen und Bezeichner

Bevorzugter Name: 4'-Hydroxy-3'-methylacetophenone
IUPAC: 1-(4-hydroxy-3-methylphenyl)ethanone
Lokaler Name: 4-Hydroxy-3-methylacetophenon
Englischer Name: 4'-Hydroxy-3'-methylacetophenone
Summenformel: C9H10O2
Molmasse: 150.17

Namen und Synonyme

4'-Hydroxy-3'-methylacetophenone876-02-84-Hydroxy-3-methylacetophenone1-(4-hydroxy-3-methyl-phenyl)ethanoneYHR7Q24SCDNSC-63365DTXSID60236500RefChem:99196DTXCID20158991212-880-51-(4-Hydroxy-3-methylphenyl)ethanone1-(4-hydroxy-3-methylphenyl)ethan-1-one

Weitere Namen anzeigen

4'-Hydroxy-3'-methylTrichIoroacetyI chIorine3'-Methyl-4'-Hydroxy Acetophenone4'-Hydroxy-3'-methylacetophenone>4’-Hydroxy-3’-Methyl acetophenone99%

4-Acetyl-2-methylphenolMFCD00002231Ethanone, 1-(4-hydroxy-3-methylphenyl)-1-acetyl-4-hydroxy-3-methylbenzene2-methyl-4-acetylphenolNSC633651-(3-methyl-4-hydroxyphenyl)ethanone3'-methyl-4'-hydroxyacetophenone

Datenbank-Bezeichner

CAS: 876-02-8
PubChem CID: 70135
DTXSID: DTXSID60236500
ChEMBL: CHEMBL375739
ChEBI: CHEBI:166495
UNII: YHR7Q24SCD
EC Number: 212-880-5
Nikkaji: J113I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 154

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 107 · 107-109 °C(lit.)
Siedepunkt: 175 °C · 175°C 1mm
Dichte: 1.0858 · 1.0858 (rough estimate)
Brechungsindex: 1.518 · 1.5180 (estimate)
Flammpunkt: 175 °C/1mm · 175°C/1mm
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 8.52 · 8.52±0.18(Predicted)
Farbe: Off-White to Pale Beige
BRN: 2041839 · 2041839
Stabilität: Hygroscopic
InChI: 1S/C9H10O2/c1-6-5-8(7(2)10)3-4-9(6)11/h3-5,11H,1-2H3
InChIKey: LXBHHIZIQVZGFN-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(O)c(C)c1
LogP: 1.395 · 1.395 (est)
CAS Datenbank: 876 · 876-02-8(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Hydroxy-3-methylacetophenone(876-02-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29143990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 36/37/39-26-22-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden4''-Hydroxy-3''-methylacetophenone is used in the synthesis of 3-De(hydroxymethyl)-3-methyl Salmeterol (D230650), which is an impurity of β2-Adrenergic agonist Salmeterol (S090100).