4'-(Trifluoromethyl)(1,1'-biphenyl)-2-carboxylic acid

HCID 55251CAS 84392-17-6

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Grundinformationen

Standard-SMILES: O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: IQOMYCGTGFGDFN-UHFFFAOYSA-N
Summenformel: C14H9F3O2
Durchschnittliche Molmasse: 266,21 g/mol
Monoisotopische Masse: 266,05546419

Überblick

Xenalipin is a small molecule drug. Xenalipin has a monoisotopic molecular weight of 266.06 Da.

Namen und Bezeichner

Bevorzugter Name: 4'-(Trifluoromethyl)(1,1'-biphenyl)-2-carboxylic acid
IUPAC: 2-[4-(trifluoromethyl)phenyl]benzoic acid
Englischer Name: 4-(Trifluoromethyl)-2'-biphenylcarboxylic acid
Summenformel: C14H9F3O2
Molmasse: 266.22

Namen und Synonyme

84392-17-6XENALIPIN2-[4-(trifluoromethyl)phenyl]benzoic acidXenalipineXenalipinaXenalipinumBW 207UDTXSID0046565BW-207UDTXCID80265654'-(Trifluoromethyl)[1,1'-biphenyl]-2-carboxylic acid28W00I603X

Weitere Namen anzeigen

AKOS BAR-0249RARECHEM AL BO 1014Chemical raw materialsXenalipin, 10 mM in DMSO4-(2-Carboxyphenyl)benzotrifluoride2-[4-(trifluoromethyl)phenyl]benzoate4'-TRIFLUOROMETHYL-BIPHENYL-2-CARBOXYLIC ACID

(1,1'-Biphenyl)-2-carboxylic acid, 4'-(trifluoromethyl)-4'-Trifluoromethyl-2-biphenylcarboxylic acid[1,1'-BIPHENYL]-2-CARBOXYLIC ACID, 4'-(TRIFLUOROMETHYL)-2-(4-(trifluoromethyl)phenyl)benzoic acid4'-(Trifluoromethyl)(1,1'-biphenyl)-2-carboxylic acidRefChem:9023494-(Trifluoromethyl)-2'-biphenylcarboxylic acid4'-(Trifluoromethyl)-[1,1'-biphenyl]-2-carboxylic acid

Datenbank-Bezeichner

CAS: 84392-17-6
PubChem CID: 55251
DTXSID: DTXSID0046565
ChEMBL: CHEMBL2104509
UNII: 28W00I603X
EC Number: 617-563-9
Nikkaji: J34.699C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 19
Formalladung: 0
Komplexität: 319

Physikochemische Eigenschaften

Schmelzpunkt: 169 · 169-171 °C(lit.)
Siedepunkt: 335.8 · 335.8±37.0 °C(Predicted)
Dichte: 1.326 · 1.326±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.7 · 3.70±0.36(Predicted)
Farbe: White to Almost white
BRN: 7577560 · 7577560
InChI: InChI=1S/C14H9F3O2/c15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-8H,(H,18,19)
InChIKey: IQOMYCGTGFGDFN-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(C(F)(F)F)C=C2)=CC=CC=C1C(O)=O
CAS Datenbank: 84392 · 84392-17-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.