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Diphenylacetic Acid
DIPHENYLACETIC ACID · DPAA · 2,2-diphenylacetate · Biphenylacetic acid · 'LGC' (2406) · iphenylaceticaci · diphenyl-aceticaci · RARECHEM AL BO 1083
Identifikatoren & physikalische Daten
| CAS No. | 117-34-0 |
|---|---|
| Summenformel | C14H12O2 |
| Durchschnittliche Molmasse | 212,24 g/mol |
| Monoisotopische Masse | 212,08372962 g/mol |
| SMILES | O=C(O)C(c1ccccc1)c1ccccc1 |
| InChIKey | PYHXGXCGESYPCW-UHFFFAOYSA-N |
| PubChem CID | 8333 |
| ChEMBL | CHEMBL1232181 |
| ChEBI | CHEBI:41967 |
| EC No. | 204-185-0 |
| DTXSID | DTXSID0059453 |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 207 |
| Stoffklassen | Other Classes -> Organic Acids |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Dampfdruck | 0.00000963 [mmHg]0.001Pa at 25℃ |
| Physical Description | Solid[Merck Index] White powder[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 147-149 °C(lit.) |
| Siedepunkt | 195°C 25mm |
| Dichte | 1,257 g/cm3 |
| Brechungsindex | 1.6000 (estimate) |
| Flammpunkt | 195°C/25mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 0.13g/lSlightly soluble in water(0.13g/L). |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.94(at 25℃) |
| Farbe | White to creamy-white |
| pH | 3.8 (H2O, 20℃)(saturated solution) |
| Merck | 14,3316 |
| BRN | 1910978 |
| InChI | 1S/C14H12O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13H,(H,15,16) |
| InChIKey | PYHXGXCGESYPCW-UHFFFAOYSA-N |
| SMILES | OC(=O)C(c1ccccc1)c2ccccc2 |
| LogP (Verteilungskoeffizient) | 3.17 at 25℃ |
| CAS Datenbank | 117-34-0(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetic acid, «alpha»-phenyl-(117-34-0) |
| EPA chemische Informationen | Benzeneacetic acid, .alpha.-phenyl- (117-34-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (52.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 23 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, .alpha.-phenyl-Status: Active Update: 09-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25899Diphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes changes in motor activity and ataxia in oral lethal-dose studies of mice and ratsCauses changes in erythrocyte count in 26-week intermittent oral studies of rats[RTECS] May cause irritation[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (52.2%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| RTECS-Nr. | AH2515000 |
| R-Sätze (R) | 36/38-36/37/38 |
| Toxizität | mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958. |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-36/37-26 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Kinetic resolution of racemic 1-heteroarylalkanols by asymmetric esterification using diphenylacetic acid with pivalic anhydride and a chiral acyl-transfer catalyst is described. Molecular crystal of acridine and diphenylacetic acid and its absolute asymmetric photodecarboxylating condensation generates chirality in a two-component. The activation parameters for the racemization of a series of ortho-alkyl-substituted diphenylacetic acids are determined.