alpha-Methyl(1,1'-biphenyl)-4-acetic acid

HCID 22810CAS 6341-72-6

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Grundinformationen

Standard-SMILES: CC(C(=O)O)c1ccc(-c2ccccc2)cc1
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
Summenformel: C15H14O2
Durchschnittliche Molmasse: 226,27 g/mol
Monoisotopische Masse: 226,09937969

Namen und Bezeichner

Bevorzugter Name: alpha-Methyl(1,1'-biphenyl)-4-acetic acid
IUPAC: 2-(4-phenylphenyl)propanoic acid
Englischer Name: alpha-Methyl-4-biphenylacetic acid
Summenformel: C15H14O2
Molmasse: 226.27

Namen und Synonyme

6341-72-6DTXSID901286408alpha-Methyl(1,1'-biphenyl)-4-acetic acidRefChem:1076522DTXCID70213261Biprofenalpha-Methyl-4-biphenylacetic acid2-([1,1'-Biphenyl]-4-yl)propanoic acid2-(4-phenylphenyl)propanoic acidBiprofen-d32-(4-Biphenylyl)propionic AcidFlurbiprofen EP Impurity A

Weitere Namen anzeigen

(R)-2-([1,1'-biphenyl]-4-yl)propanoic acidLY-71130p-Phenylhydratropic Acidp-Phenylhydroatropic acidFlurbiprofen impurity A CRSFlurbiprofen EP impurity A -EFlurbiprofen axetil impurity5

Ly 71130MFCD001569442-(biphenyl-4-yl)propanoic acid(+/-)-2-(4-Biphenyl)propionic Acid(2RS)-2-(Biphenyl-4-yl)propanoic Acid2-(4-Biphenyl)propionic acid, (+/-)-CHEMBL3174342-Biphenyl-4-yl-propionic acid

Datenbank-Bezeichner

CAS: 6341-72-6
PubChem CID: 22810
DTXSID: DTXSID901286408
ChEMBL: CHEMBL317434
UNII: V55W126F9Y
EC Number: 642-253-5
Nikkaji: J70.022C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 17
Formalladung: 0
Komplexität: 248

Physikochemische Eigenschaften

Schmelzpunkt: 168 · 168-169 °C
Siedepunkt: 388.3 · 388.3±21.0 °C(Predicted)
Dichte: 1.134 · 1.134±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: solid
pka: 4.34 · 4.34±0.10(Predicted)
Farbe: White to off-white
Major Application: pharmaceutical small molecule
InChI: 1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)
InChIKey: JALUUBQFLPUJMY-UHFFFAOYSA-N
SMILES: OC(=O)C(C)c1ccc(cc1)c2ccccc2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P301+P317, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2916399000
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral