4-Chlor-4'-hydroxybenzophenon

4-Hydroxy-4'-chlorobenzophenone

HCID 123504CAS 42019-78-3

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Grundinformationen

Standard-SMILES: O=C(c1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: RUETVLNXAGWCDS-UHFFFAOYSA-N
Summenformel: C13H9ClO2
Durchschnittliche Molmasse: 232,66 g/mol
Monoisotopische Masse: 232,02910721

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-4'-chlorobenzophenone
IUPAC: (4-chlorophenyl)-(4-hydroxyphenyl)methanone
Lokaler Name: 4-Chlor-4'-hydroxybenzophenon
Englischer Name: 4-Chloro-4'-hydroxybenzophenone
Summenformel: C13H9ClO2
Molmasse: 232.66

Namen und Synonyme

4-Chloro-4'-hydroxybenzophenone42019-78-3(4-Chlorophenyl)(4-hydroxyphenyl)methanone4-Hydroxy-4'-chlorobenzophenone4-(4-chlorobenzoyl)phenol4-p-ChlorobenzoylphenolDTXSID4047961Methanone, (4-chlorophenyl)(4-hydroxyphenyl)-FF9YB926A3EINECS 255-627-4DTXCID0027937EC 255-627-4

Weitere Namen anzeigen

4-CHLORO-4-HYDROXYBENZOPHENONENSC4056NSC 4056NSC-40564-Chloro-4'-4-Chloro-4'EP-A /USP RC A4-Chloro-4'-hydroxyb-hydroxybenzophenone

1-(4-CHLOROPHENYL)-1-(4-HYDROXYPHENYL)METHANONERefChem:523858BENZOPHENONE, 4-CHLORO-4'-HYDROXY-BENZOPHENONE, 4-CHLORO-4'-HYDROXY-(6CI)255-627-4(4-chlorophenyl)-(4-hydroxyphenyl)methanoneMFCD00002357CBMicro_020566

Datenbank-Bezeichner

CAS: 42019-78-3
PubChem CID: 123504
DTXSID: DTXSID4047961
ChEMBL: CHEMBL1438628
UNII: FF9YB926A3
EC Number: 255-627-4
Nikkaji: J127.138E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 238

Experimentelle und physikochemische Eigenschaften

LogP4.0

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 177 · 177-181 °C
Siedepunkt: 257 °C · 257 °C (13 mmHg)
Dichte: 1.2082 · 1.2082 (rough estimate)
Brechungsindex: 1.5434 · 1.5434 (estimate)
Flammpunkt: 100 °C · 100 °C
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Sonicated)
pka: 7.68 · 7.68±0.15(Predicted)
Aggregatzustand: solid
Farbe: Pale Beige to Light Brown
BRN: 2049956 · 2049956
Major Application: pharmaceutical small molecule
InChI: InChI=1S/C13H9ClO2/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,15H
InChIKey: RUETVLNXAGWCDS-UHFFFAOYSA-N
SMILES: C(C1=CC=C(Cl)C=C1)(C1=CC=C(O)C=C1)=O
CAS Datenbank: 42019 · 42019-78-3(CAS DataBase Reference)
NIST chemische Informationen: Methanone, (4-chlorophenyl)(4-hydroxyphenyl)-(42019-78-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 5.3% (3 of 57) of reports.

Warning

H315 (93%): 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 57 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 23-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17952

Hazard Classes and CategoriesSkin Irrit. 2 (93%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29144000
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 24/25-37/39-26-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Darstellung · 1 Eintrag

synthetischePreparation by Fries rearrangement of phenyl p-chloro-benzoate, in the presence of aluminium chloride, without solvent, at 160° for 5 min, between 120° and 160° (good yield) or at 130° for 1 h, then at 160° for 1 h (10%) or in refluxing chlorobenzene for 10 h (52%); in the presence of trifluoromethanesulfonic acid at 45–55° (94%).