4-Phenoxybutyric acid

HCID 22741CAS 38669-42-0

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Grundinformationen

Standard-SMILES: O=C(O)CCCOc1ccccc1
InChIKey: YKYVPFIBWVQZCE-UHFFFAOYSA-N
Summenformel: C10H12O3
Durchschnittliche Molmasse: 180,2 g/mol
Monoisotopische Masse: 180,07864424

Namen und Bezeichner

Bevorzugter Name: 4-Phenoxybutyric acid
IUPAC: 4-phenoxybutanoic acid
Englischer Name: 4-Phenoxybutanoic acid
Summenformel: C10H12O3
Molmasse: 180.2

Namen und Synonyme

4-PHENOXYBUTYRIC ACIDRefChem:526287228-603-64-Phenoxybutanoic acid6303-58-8Butanoic acid, 4-phenoxy-Butyric acid, 4-phenoxy-MFCD000426564-Phenoxy-butyric acid.gamma.-Phenoxybutyric acidCHEMBL19072338669-42-0

Weitere Namen anzeigen

AURORA 42564-PhenoxybutyrAKOS BBS-000077094-phenoxy-butyricaci4-Phenoxybutric acidOTAVA-BB BB0109160009Phenoxybutyricacid,97%4-PhenoxybutyricAcid>

NSC-43294NSC-64178gamma-Phenoxybutyric acid4-phenoxy-butanoic acid4-(phenoxy)butanoic acidEINECS 228-603-6NSC 43294NSC 64178

Datenbank-Bezeichner

CAS: 38669-42-0、6303-58-8
PubChem CID: 22741
DTXSID: DTXSID40959508
ChEMBL: CHEMBL190723
UNII: H3M2MNV85P
EC Number: 228-603-6
Nikkaji: J81.184J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 13
Formalladung: 0
Komplexität: 150

Physikochemische Eigenschaften

Schmelzpunkt: 63 · 63-65 °C
Siedepunkt: 170 °C · 170 °C / 7mmHg
Dichte: 1.143 · 1.143±0.06 g/cm3(Predicted)
Löslichkeit: 0.1 g/mL, · ethanol: 0.1 g/mL, clear
pka: 4.56 · 4.56±0.10(Predicted)
Aggregatzustand: powder to crystaline
Farbe: White to Yellow to Orange
BRN: 1640610 · 1640610
InChI: 1S/C10H12O3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey: YKYVPFIBWVQZCE-UHFFFAOYSA-N
SMILES: OC(=O)CCCOc1ccccc1
CAS Datenbank: 6303 · 6303-58-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (3 of 9) of reports.

Warning

H315 (66.7%): 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.