1-Phenylcyclopentancarbonsure

1-Phenylcyclopentanecarboxylic acid

HCID 66167CAS 77-55-4

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Grundinformationen

Standard-SMILES: O=C(O)C1(c2ccccc2)CCCC1
InChIKey: RHPCYZLXNNRRMB-UHFFFAOYSA-N
Summenformel: C12H14O2
Durchschnittliche Molmasse: 190,24 g/mol
Monoisotopische Masse: 190,09937969

Namen und Bezeichner

Bevorzugter Name: 1-Phenylcyclopentanecarboxylic acid
IUPAC: 1-phenylcyclopentane-1-carboxylic acid
Lokaler Name: 1-Phenylcyclopentancarbonsure
Englischer Name: 1-Phenylcyclopentanecarboxylic acid
Summenformel: C12H14O2
Molmasse: 190.24

Namen und Synonyme

1-Phenylcyclopentanecarboxylic acid77-55-41-Phenyl-1-cyclopentanecarboxylic acid1-Phenylcyclopentane-1-carboxylic acidCyclopentanecarboxylic acid, 1-phenyl-1-Phenyl-cyclopentanecarboxylic acid1-PHENYLCYCLOPENTAN-1-CARBOXYLIC ACIDR28U7T7UPLEINECS 201-037-7NSC-19462RHPCYZLXNNRRMB-UHFFFAOYSA-DTXSID00227811

Weitere Namen anzeigen

PHENYLCYCLOPENTANECARBOXYLIC ACIDAKOS BC-0226ASISCHEM D50957RARECHEM AL BO 1511Pentoverine impurity 12.Phenylcyclopentanoic acidPentoxyverine EP Impurity APentoxyverine impurity A CRSPHENYLCYCLOPENTANECARBOXLICACID

NSC 19462RefChem:76990DTXCID50150302201-037-7InChI=1/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)RHPCYZLXNNRRMB-UHFFFAOYSA-NMFCD00001372Cyclopentanecarboxylicacid, 1-phenyl-

Datenbank-Bezeichner

CAS: 77-55-4
PubChem CID: 66167
DTXSID: DTXSID00227811
ChEMBL: CHEMBL554543
UNII: R28U7T7UPL
EC Number: 201-037-7
Nikkaji: J36.121F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 210

Physikochemische Eigenschaften

Schmelzpunkt: 159 · 159-161 °C(lit.)
Siedepunkt: 285.75 °C · 285.75°C (rough estimate)
Dichte: 1.0486 · 1.0486 (rough estimate)
Brechungsindex: 1.497 · 1.4970 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: slightly sol. in Methanol
pka: 4.39 · 4.39±0.20(Predicted)
Aggregatzustand: Powder
Farbe: Cream to gray-brown
BRN: 1638653 · 1638653
InChI: InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
InChIKey: RHPCYZLXNNRRMB-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)(C(O)=O)CCCC1
CAS Datenbank: 77 · 77-55-4(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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38-34
hazard_code: Xi,C
safety_code: 37/39-26-45-36/37/39-27
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden1-Phenyl-1-cyclopentanecarboxylic acid was used to prepare precursors required for solid phase synthesis of isoxazole and isoxazoline derivatives.