Grundinformationen
- Standard-SMILES
OC(c1ccccc1)c1ccc(Cl)cc1- InChIKey
AJYOOHCNOXWTKJ-UHFFFAOYSA-N- Summenformel
- C13H11ClO
- Durchschnittliche Molmasse
- 218,68 g/mol
- Monoisotopische Masse
- 218,04984265
Überblick
P-Chlorobenzhydrol is a diarylmethane.
Namen und Bezeichner
- Bevorzugter Name
- 4-Chlorobenzhydrol
- IUPAC
- (4-chlorophenyl)-phenylmethanol
- Lokaler Name
- 4-Chlorbenzhydrylalkohol
- Englischer Name
- 4-Chlorobenzhydrol
- Summenformel
- C13H11ClO
- Molmasse
- 218.68
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
119-56-2- PubChem CID
- 8401
- DTXSID
DTXSID50870472- ChEMBL
CHEMBL2251568- ChEBI
CHEBI:35091- UNII
- V5V8VYQ65X
- EC Number
- 204-333-4
- Nikkaji
- J23.092H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 15
- Formalladung
- 0
- Komplexität
- 181
Physikochemische Eigenschaften
- Schmelzpunkt
- 58 · 58-60 °C (lit.)
- Siedepunkt
- 150 · 150-151°C 2,6mm
- Dichte
- 1.1178 · 1.1178 (rough estimate)
- Brechungsindex
- 1.526 · 1.5260 (estimate)
- Flammpunkt
- 150 · 150-151°C/2.6mm
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- insoluble
- Aggregatzustand
- solid
- pka
- 13.34 · 13.34±0.20(Predicted)
- Farbe
- White to Off-White
- Wasserlöslichkeit
- insoluble
- BRN
- 2050235 · 2050235
- InChI
- 1S/C13H11ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13,15H
- InChIKey
- AJYOOHCNOXWTKJ-UHFFFAOYSA-N
- SMILES
- OC(c1ccccc1)c2ccc(Cl)cc2
- CAS Datenbank
- 119 · 119-56-2(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzenemethanol, 4-chloro-«alpha»-phenyl-(119-56-2)
- EPA chemische Informationen
- 4 · Benzenemethanol, 4-chloro-.alpha.-phenyl- (119-56-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Status: Active Update: 14-07-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/6984
Benzenemethanol, 4-chloro-.alpha.-phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29062990
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 24/25-36-26
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden4-Chlorobenzhydrol was used as internal standard to measure the N-demethyl antipyrine metabolite in urine by gas chromatography-mass spectrometry. It was also used in the identification of the antihistamine cetirizine as a relevant cross-reactant for the carbamazepine-specific enzyme-linked immunosorbent assay .
Darstellung
synthetischePreparation of 4-Chlorobenzhydrol(4-CB):about 5.0g(0.023 mol) of 4-chloro benzophenone was dissolved in 15 mL of isopropyl alcohol (IPA) and heated to 50°C followed by the addition of 0.265g(0.007 mol) of sodium borohydride as a lot with the temperature maintained at 65°C for 2 h. The reaction mixture was distilled to expel isopropyl alcohol up to 90 %. The resulting solution was cooled and treated with dil HCl (5 mL of conc. HCl in 20 mL of water). Finally the reaction mass was extracted with 15 mL of toluene. The toluene extract was washed withwater to pH-7. The compound obtained in this step was taken to next step without isolation but aliquot sample was concentrated, isolated and checked for melting point (m.p. = 58-60°C).
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