3',4'-Dihydroxypropiophenone

HCID 96267CAS 7451-98-1

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Grundinformationen

Standard-SMILES: CCC(=O)c1ccc(O)c(O)c1
InChIKey: HNWIHBDMOYWCGX-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Namen und Bezeichner

Bevorzugter Name: 3',4'-Dihydroxypropiophenone
IUPAC: 1-(3,4-dihydroxyphenyl)propan-1-one
Englischer Name: 3',4'-Dihydroxypropiophenone
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

3',4'-Dihydroxypropiophenone7451-98-13,4-DihydroxypropiophenonePropiophenone, 3',4'-dihydroxy-1-(3,4-Dihydroxyphenyl)-1-propanoneBE96OIR5U0NSC 63842NSC-63842UNII-BE96OIR5U0DTXSID602255101,2-DIHYDROXY-4-PROPIONYLBENZENERefChem:198014

Weitere Namen anzeigen

Dopamine Impurity3’,4’-dihydroxy-propiophenon3',4'-Dihydroxypropiophenone,98%1-(3,4-dihydroxyphenyl)-1-propanon1-Propanone,1-(3,4-dihydroxyphenyl)-

DTXCID90148001HNWIHBDMOYWCGX-UHFFFAOYSA-N1-(3,4-dihydroxyphenyl)propan-1-one1-Propanone, 1-(3,4-dihydroxyphenyl)-MFCD000164404-PropionylbrenzcatechinErlotinib Impurity 124NCIOpen2_000251

Datenbank-Bezeichner

CAS: 7451-98-1
PubChem CID: 96267
DTXSID: DTXSID60225510
UNII: BE96OIR5U0
EC Number: 678-938-0
Nikkaji: J51.110B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-146°C
Siedepunkt: 375.1 · 375.1±27.0 °C(Predicted)
Dichte: 1.237 · 1.237±0.06 g/cm3(Predicted)
pka: 8.75 · 8.75±0.31(Predicted)
InChI: InChI=1S/C9H10O3/c1-2-7(10)6-3-4-8(11)9(12)5-6/h3-5,11-12H,2H2,1H3
InChIKey: HNWIHBDMOYWCGX-UHFFFAOYSA-N
SMILES: C(C1=CC=C(O)C(O)=C1)(=O)CC
CAS Datenbank: 7451 · 7451-98-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Sicherheitsdaten

risk_code: 36/37/38
safety_code: 26-36/37/39

Chemie und Industrie

Anwendungen

VerwendenIt is an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

Darstellung · 1 Eintrag

synthetischeObtained by Fries rearrangement of pyrocatechol dipropio-nate with aluminium chloride in chlorobenzene at 80° for 2 h (84%) or in nitrobenzene at 100° for 15 min;Obtained by Fries rearrangement of pyrocatechol dipropionate with aluminium chloride in the presence of pyrocatechol, in nitrobenzene at 80° for 1 h (37%) or in nitromethane at r.t. for 72 h (76%) Also obtained by Fries rearrangement of o-methoxyphenyl propionate (1 mol) by aluminium chloride (2 mol) without solvent at 140° for 2 h (51–55%) or in nitrobenzene at 80° for 30–60 min. A demethylation occurs during the reaction. Also obtained by acylation of pyrocatechol with propionic acidin the presence of boron trifluoride, at 150° for 2 h in a sealed tube (36%)in the presence of polyphosphoric acid for 15 min in a boiling water bath (12%) Preparation by demethylation of 4-hydroxy-3-methoxypropiophenone with refluxing pyridinium chloride for 10 min (80%) Also obtained when propiovanillone was heated with an alkali sulfide under conditions used in the kraft cooking process.