4'-Hydroxy-3',5'-dimethylacetophenone

HCID 36581CAS 5325-04-2

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Grundinformationen

Standard-SMILES: CC(=O)c1cc(C)c(O)c(C)c1
InChIKey: MUWPKXVVEOGKNO-UHFFFAOYSA-N
Summenformel: C10H12O2
Durchschnittliche Molmasse: 164,2 g/mol
Monoisotopische Masse: 164,08372962

Namen und Bezeichner

Bevorzugter Name: 4'-Hydroxy-3',5'-dimethylacetophenone
IUPAC: 1-(4-hydroxy-3,5-dimethylphenyl)ethanone
Englischer Name: 3,5-Dimethyl-4-hydroxyacetophenone
Summenformel: C10H12O2
Molmasse: 164.2

Namen und Synonyme

4'-Hydroxy-3',5'-dimethylacetophenoneRefChem:506138628-048-35325-04-23,5-Dimethyl-4-hydroxyacetophenone1-(4-hydroxy-3,5-dimethylphenyl)ethanone3',5'-Dimethyl-4'-hydroxyacetophenone1-(4-hydroxy-3,5-dimethylphenyl)ethan-1-oneMFCD001955742,6-dimethyl-4-acetylphenol4-acetyl-2,6-dimethylphenolEthanone, 1-(4-hydroxy-3,5-dimethylphenyl)-

Weitere Namen anzeigen

1-(3,5-Dimethyl-4-hydroxyphenyl)ethan-1-oneJR-8713, 4'-Hydroxy-3',5'-dimethylacetophenone, 97%4′-Hydroxy-3′,5′-dimethylacetophenone, CAS 5325-04-2

NSC-109AKOS000299722E776024 inverted exclamation marka-Hydroxy-3 inverted exclamation marka,5 inverted exclamation marka-dimethylacetophenoneNSC109SEH7JYU4DM1-(4-hydroxy-3,5-dimethyl-phenyl)ethanoneSCHEMBL1644952

Datenbank-Bezeichner

CAS: 5325-04-2
PubChem CID: 36581
DTXSID: DTXSID10275388
UNII: SEH7JYU4DM
EC Number: 628-048-3
Nikkaji: J790.416I

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: 12
Formalladung: 0
Komplexität: 165

Physikochemische Eigenschaften

Schmelzpunkt: 151 · 151-155 °C (lit.)
Siedepunkt: 314.9 · 314.9±37.0 °C(Predicted)
Dichte: 1.08 · 1.080±0.06 g/cm3(Predicted)
pka: 8.88 · 8.88±0.23(Predicted)
Aggregatzustand: powder
Farbe: BEIGE
InChI: 1S/C10H12O2/c1-6-4-9(8(3)11)5-7(2)10(6)12/h4-5,12H,1-3H3
InChIKey: MUWPKXVVEOGKNO-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(C)c(O)c(C)c1

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 39 reports by companies from 2 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: 2914500090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Darstellung · 1 Eintrag

synthetischePreparation by Fries rearrangement of 2,6-dimethylphenyl acetate, with aluminium chloride, without solvent at 120–140°,in nitrobenzene at r.t. (75%) or in nitromethane, first at 0°, then at 50° for 48 h under argon atmosphere (61%) with aluminium bromide without solvent at 130° (71%).