3',4'-Dihydroxypropiophenone
Grundinformationen
- CAS
7451-98-1- 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 Ų
- 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
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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
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.
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