3-Hydroxybenzophenon

3-Hydroxybenzophenone

HCID 83050CAS 13020-57-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(c1ccccc1)c1cccc(O)c1
InChIKey: SHULEACXTONYPS-UHFFFAOYSA-N
Summenformel: C13H10O2
Durchschnittliche Molmasse: 198,22 g/mol
Monoisotopische Masse: 198,06807956

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxybenzophenone
IUPAC: (3-hydroxyphenyl)-phenylmethanone
Lokaler Name: 3-Hydroxybenzophenon
Englischer Name: 3-Hydroxybenzophenone
Summenformel: C13H10O2
Molmasse: 198.22

Namen und Synonyme

3-Hydroxybenzophenone13020-57-0m-HydroxybenzophenoneDTXSID4047880EINECS 235-879-1DTXCID0027856O6874J5528RefChem:502530235-879-1(3-Hydroxyphenyl)(phenyl)methanoneMethanone, (3-hydroxyphenyl)phenyl-(3-hydroxyphenyl)-phenylmethanone

Weitere Namen anzeigen

M-BENZOYL PHENOL3-Hydroxybenzophenone,99%

MFCD000022973-HYDROXY-BENZOPHENONECHEMBL107103(3-Hydroxy-phenyl)-phenyl-methanoneBDBM50060997(3-Hydroxyphenyl)(phenyl)methanone #CS-W005941H1518

Datenbank-Bezeichner

CAS: 13020-57-0
PubChem CID: 83050
DTXSID: DTXSID4047880
ChEMBL: CHEMBL107103
UNII: O6874J5528
EC Number: 235-879-1
Nikkaji: J307.507I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 219

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 113 · 113-115 °C (lit.)
Siedepunkt: 295.53 °C · 295.53°C (rough estimate)
Dichte: 1.1184 · 1.1184 (rough estimate)
Brechungsindex: 1.5954 · 1.5954 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in Chloroform, DCM. Ethyl Acetate.
pka: 9.18 · 9.18±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White
InChI: 1S/C13H10O2/c14-12-8-4-7-11(9-12)13(15)10-5-2-1-3-6-10/h1-9,14H
InChIKey: SHULEACXTONYPS-UHFFFAOYSA-N
SMILES: Oc1cccc(c1)C(=O)c2ccccc2
CAS Datenbank: 13020 · 13020-57-0(CAS DataBase Reference)
NIST chemische Informationen: M-hydroxybenzophenone(13020-57-0)

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 44 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: 29145090
RTECS-Nr.: PC4959730
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Hydroxybenzophenone is a benzophenone metabolite with potential estrogenic and anti-androgenic activity. is a more attractive hydrogen bonding co-material for MCPBA, as the 3-hydroxyl group is unable to form an intramolecular hydrogen bond. It is commonly used as a radical and cationic photo initiators.

Darstellung

synthetischePreparation by aromatization of 5-benzoyl-2- cyclohexenone, in the presence of 10% Pd/C in refluxing xylene for 6 h (60%) in the presence of lithium bromide and cupric bromide in refluxing acetonitrile for 1 h (75%).