p-Phenoxybenzoesure

4-Phenoxybenzoic acid

HCID 75182CAS 2215-77-2

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(Oc2ccccc2)cc1
InChIKey: RYAQFHLUEMJOMF-UHFFFAOYSA-N
Summenformel: C13H10O3
Durchschnittliche Molmasse: 214,22 g/mol
Monoisotopische Masse: 214,06299418

Überblick

4-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is para to the carboxy group.

Namen und Bezeichner

Bevorzugter Name: 4-Phenoxybenzoic acid
IUPAC: 4-phenoxybenzoic acid
Lokaler Name: p-Phenoxybenzoesure
Englischer Name: 4-PHENOXYBENZOIC ACID
Summenformel: C13H10O3
Molmasse: 214.22

Namen und Synonyme

4-Phenoxybenzoic acid2215-77-2p-Phenoxybenzoic acidBenzoic acid, 4-phenoxy-Diphenyl ether 4-carboxylic acid4-Carboxydiphenyl etherBenzoic acid, p-phenoxy-4-Carboxybiphenyl etherK7YP1JL5BZNSC-246039DTXSID6062258CHEBI:72632

Weitere Namen anzeigen

4-PhenoxybenzoicNSC 246039RARECHEM AL BO 0319TIMTEC-BB SBB0005424-phenoxy-benzoicaciPhenoxybenzoicacid,4-Ibrutinib Impurity 84LABOTEST-BB LT00454671

4-carboxy biphenylether4CBPERefChem:100323DTXCID7036618218-682-54-Phenoxy-benzoic acidMFCD000025394-PhOC6H4CO2H

Datenbank-Bezeichner

CAS: 2215-77-2
PubChem CID: 75182
DTXSID: DTXSID6062258
ChEMBL: CHEMBL107518
ChEBI: CHEBI:72632
UNII: K7YP1JL5BZ
EC Number: 218-682-5
Nikkaji: J80.430D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 225

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 163 · 163-165 °C (lit.)
Siedepunkt: 314.35 °C · 314.35°C (rough estimate)
Dichte: 1.1956 · 1.1956 (rough estimate)
Brechungsindex: 1.509 · 1.5090 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Very faint turbidity in hot methanol.
Aggregatzustand: Crystalline Powder
pka: 4.57 · 4.57(at 25℃)
Farbe: White to slightly yellow
BRN: 2212463 · 2212463
InChI: 1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)
InChIKey: RYAQFHLUEMJOMF-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(Oc2ccccc2)cc1
CAS Datenbank: 2215 · 2215-77-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzoic acid, 4-phenoxy-(2215-77-2)
EPA chemische Informationen: 4 · Benzoic acid, 4-phenoxy- (2215-77-2)

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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 27-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31809

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29189900
RTECS-Nr.: DH6293620
risk_code: 36/37/38
Toxizität: TDLo ivn-rat: 10,711 mg/kg BIPBU* 25,686,2002
hazard_code: Xi
safety_code: 26-37/39-36/37/39-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 4-phenoxy-: ACTIVE

Anwendungen

Verwenden4-Phenoxybenzoic acid can block DNA binding of the human papillomarvirus (HPV) E2 protein. It is employed as an intermediate of Sitafloxacin, which is a fluoroquinolone antibiotic that shows promise in the treatment of Buruli ulcer.