Grundinformationen
- Standard-SMILES
O=C(O)C(c1ccccc1)c1ccccc1- InChIKey
PYHXGXCGESYPCW-UHFFFAOYSA-N- Summenformel
- C14H12O2
- Durchschnittliche Molmasse
- 212,24 g/mol
- Monoisotopische Masse
- 212,08372962
Überblick
Diphenylacetic acid is a monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has a role as a xenobiotic metabolite. It is functionally related to an acetic acid.
Namen und Bezeichner
- Bevorzugter Name
- Diphenylacetic Acid
- IUPAC
- 2,2-diphenylacetic acid
- Englischer Name
- 2,2-Diphenylacetic acid
- Summenformel
- C14H12O2
- Molmasse
- 212.24
Namen und Synonyme
DIPHENYLACETIC ACID2,2-diphenylacetic acid117-34-0Diphenylethanoic acidBenzeneacetic acid, alpha-phenyl-alpha-phenylbenzeneacetic acid658NCZ0NKODTXSID0059453NSC-8742NSC-120417CHEBI:41967RefChem:588882
Weitere Namen anzeigen
DPAA2,2-diphenylacetateBiphenylacetic acid'LGC' (2406)iphenylaceticacidiphenyl-aceticaciRARECHEM AL BO 1083DiphenyleaceticAciddiphenylethanoicacid
DTXCID9033399204-185-0Acetic acid, diphenyl-Benzeneacetic acid, .alpha.-phenyl-MFCD00004251diphenyl acetic acidDiphenyl-acetic acidMethadone Impurity 26
Datenbank-Bezeichner
- CAS
117-34-0、51317-25-0- PubChem CID
- 8333
- DTXSID
DTXSID0059453- ChEMBL
CHEMBL1232181- ChEBI
CHEBI:41967- UNII
- 658NCZ0NKO
- EC Number
- 204-185-0
- Nikkaji
- J38.187J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,1
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 207
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Organic Acids
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials PropertiesDiamagnetic susceptibility
Vapor Pressure0.00000963 [mmHg]
Physical DescriptionSolid; [Merck Index] White powder; [Sigma-Aldrich MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 147 · 147-149 °C(lit.)
- Siedepunkt
- 195 °C · 195°C 25mm
- Dichte
- 1 · 1,257 g/cm3
- Dampfdruck
- 0.001 Pa · 0.001Pa at 25℃
- Brechungsindex
- 1.6 · 1.6000 (estimate)
- Flammpunkt
- 195 °C/25mm · 195°C/25mm
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 0.13 g/l · 0.13g/l
- Aggregatzustand
- Crystalline Powder
- pka
- 3.94 · 3.94(at 25℃)
- Farbe
- White to creamy-white
- PH
- 3.8 · 3.8 (H2O, 20℃)(saturated solution)
- Wasserlöslichkeit
- Slightly soluble in water(0.13g/L).
- Merck
- 14 · 14,3316
- BRN
- 1910978 · 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
- 3.17 at · 3.17 at 25℃
- CAS Datenbank
- 117 · 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 und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (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.
Gefahrenhinweise
Regulatory Information
Chemical: Benzeneacetic acid, .alpha.-phenyl-
Status: Active Update: 09-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25899
Diphenylacetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses changes in motor activity and ataxia in oral lethal-dose studies of mice and rats; Causes changes in erythrocyte count in 26-week intermittent oral studies of rats; [RTECS] May cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (52.2%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29163900
- RTECS-Nr.
- AH2515000
- risk_code
- 36/38-36/37/38
- Toxizität
- mouse,LD50,intraperitoneal,500mg/kg (500mg/kg),Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958.
- hazard_code
- Xi
- safety_code
- 24/25-36/37-26
- hazard_class
- IRRITANT
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzeneacetic acid, .alpha.-phenyl-: ACTIVE
Anwendungen
VerwendenKinetic 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.
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Ergänzende Hinweise
DefinitionChEBI: A monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively.
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