Diphenylethynylcarbinol

HCID 92976CAS 3923-52-2

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Grundinformationen

Standard-SMILES: C#CC(O)(c1ccccc1)c1ccccc1
InChIKey: SMCLTAARQYTXLW-UHFFFAOYSA-N
Summenformel: C15H12O
Durchschnittliche Molmasse: 208,25 g/mol
Monoisotopische Masse: 208,088815

Namen und Bezeichner

Bevorzugter Name: Diphenylethynylcarbinol
IUPAC: 1,1-diphenylprop-2-yn-1-ol
Englischer Name: 1,1-Diphenyl-2-propyn-1-ol
Summenformel: C15H12O
Molmasse: 208.26

Namen und Synonyme

1,1-Diphenyl-2-propyn-1-ol3923-52-2DiphenylethynylcarbinolEthynyldiphenylmethanol1,1-Diphenylpropargyl alcohol2-Propyn-1-ol, 1,1-diphenyl-3,3-Diphenyl-3-hydroxy-1-propyneBenzenemethanol, .alpha.-ethynyl-.alpha.-phenyl-NSC 113228BRN 05145496LV4Q9O7K4Benzenemethanol, alpha-ethynyl-alpha-phenyl-

Weitere Namen anzeigen

1,1-Diphenylprop-2-Yn-1-olTIMTEC-BB SBB008737Diphenylethinylcarbinol1,1-diphenyl-2-propyn-1-oDiphenyl ethynyl carbinol1,1-DIPHENYL-2-PROPYN-l-OL1,1-diphenylpropargylalcohol

1,1-diphenyl-1-hydroxy-2-propyne1,1-diphenylpropyn-1-olNSC-1132281,1-diphenyl-2-propyne-1-olDTXSID30216973,3-DIPHENYL-PROPYN-1-OL4-06-00-04940 (Beilstein Handbook Reference).ALPHA.-ETHYNYL-.ALPHA.-PHENYLBENZENEMETHANOL

Datenbank-Bezeichner

CAS: 3923-52-2
PubChem CID: 92976
DTXSID: DTXSID3021697
ChEMBL: CHEMBL3933877
UNII: 6LV4Q9O7K4
EC Number: 629-508-6
Nikkaji: J2.202K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 242

Physikochemische Eigenschaften

Schmelzpunkt: 47 · 47-49 °C (lit.)
Siedepunkt: 183 °C/20 · 183 °C/20 mmHg (lit.)
Dichte: 1.0459 · 1.0459 (rough estimate)
Brechungsindex: 1.5361 · 1.5361 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: Powder or Crystals
pka: 11.58 · 11.58±0.29(Predicted)
Farbe: White to pale yellow
Wasserlöslichkeit: Insoluble in water.
BRN: 514549 · 514549
InChI: InChI=1S/C15H12O/c1-2-15(16,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h1,3-12,16H
InChIKey: SMCLTAARQYTXLW-UHFFFAOYSA-N
SMILES: C(O)(C#C)(C1C=CC=CC=1)C1=CC=CC=C1
CAS Datenbank: 3923 · 3923-52-2(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,1-Diphenyl-2-propyn-1-ol (3923-52-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 1.3% (1 of 79) of reports.

Warning

H315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 79 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (98.7%)

Sicherheitsdaten

F: 10-23
wgk: 3
hs_code: 29062900
RTECS-Nr.: DA4796050
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1,1-Diphenyl-2-propyn-1-ol is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is used in medicine.