1-Phenylcyclopropancarbonsure

1-Phenylcyclopropanecarboxylic acid

HCID 80206CAS 6120-95-2

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Grundinformationen

Standard-SMILES: O=C(O)C1(c2ccccc2)CC1
InChIKey: IWWCCNVRNHTGLV-UHFFFAOYSA-N
Summenformel: C10H10O2
Durchschnittliche Molmasse: 162,18 g/mol
Monoisotopische Masse: 162,06807956

Namen und Bezeichner

Bevorzugter Name: 1-Phenylcyclopropanecarboxylic acid
IUPAC: 1-phenylcyclopropane-1-carboxylic acid
Lokaler Name: 1-Phenylcyclopropancarbonsure
Englischer Name: 1-Phenyl-1-cyclopropanecarboxylic acid
Summenformel: C10H10O2
Molmasse: 162.19

Namen und Synonyme

6120-95-21-Phenylcyclopropanecarboxylic acidCyclopropanecarboxylic acid, 1-phenyl-EINECS 228-090-9DTXSID10210118NSC 154619RefChem:435698DTXCID10132609228-090-91-Phenyl-1-cyclopropanecarboxylic acid1-phenylcyclopropane-1-carboxylic acidMFCD00001288

Weitere Namen anzeigen

AKOS BB-9362RARECHEM AL BO 1075LABOTEST-BB LT004517981-phenyl-1-cyclopropanecarboxylate1-phenyl-1-cycloprocarboxylic acid1-Phenylcyclopropan-carboxylic acid1-Phenyl-1-cyclopropanecarboxylicaci1-Phenyl-1-cycloprppanecarboxylicacid

1-Phenyl-cyclopropanecarboxylic acidSCHEMBL63911-Phenylcyclopropanecarboxylic acid #NSC154619STK1262831-phenyl-1cyclopropane carboxylic acidNSC-1546191-phenyl-1-cyclopropane carboxylic acid

Datenbank-Bezeichner

CAS: 6120-95-2
PubChem CID: 80206
DTXSID: DTXSID10210118
UNII: FQ5VCA2EW3
EC Number: 228-090-9
Nikkaji: J81.149A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 188

Physikochemische Eigenschaften

Schmelzpunkt: 85 · 85-87 °C (lit.)
Siedepunkt: 248.88 °C · 248.88°C (rough estimate)
Dichte: 1.0613 · 1.0613 (rough estimate)
Brechungsindex: 1.5782 · 1.5782 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 4.3 · 4.30±0.20(Predicted)
Aggregatzustand: Crystals, Crystalline Powder or Chunks
Farbe: White to beige
InChI: InChI=1S/C10H10O2/c11-9(12)10(6-7-10)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKey: IWWCCNVRNHTGLV-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)(C(O)=O)CC1
CAS Datenbank: 6120 · 6120-95-2(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 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationCyclopropanecarboxylic acid, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Phenyl-1-cyclopropanecarboxylic Acid, is an intermediate in the synthesis of pharmaceutical products including inhibitors and anticancer compounds. It is also used as the starting material in the synthesis of 2-(1-Phenylcyclopropyl)-4-oxazolecarboxylic Acid (P319785).