Grundinformationen
- Standard-SMILES
O=C(O)c1cccc(Oc2ccccc2)c1- InChIKey
NXTDJHZGHOFSQG-UHFFFAOYSA-N- Summenformel
- C13H10O3
- Durchschnittliche Molmasse
- 214,22 g/mol
- Monoisotopische Masse
- 214,06299418
Überblick
3-phenoxybenzoic acid is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite.
Namen und Bezeichner
- Bevorzugter Name
- 3-Phenoxybenzoic acid
- IUPAC
- 3-phenoxybenzoic acid
- Lokaler Name
- 3-Phenoxybenzoesure
- Englischer Name
- 3-Phenoxybenzoic acid
- Summenformel
- C13H10O3
- Molmasse
- 214.22
Namen und Synonyme
3-Phenoxybenzoic acid3739-38-6m-Phenoxybenzoic acidBenzoic acid, 3-phenoxy-3-PBABENZOIC ACID, m-PHENOXY-DTXSID1038321CHEBI:72631m-(phenyloxy)benzoic acid69DC2655VHDTXCID9018321RefChem:504780
Weitere Namen anzeigen
3-phenoxybenzoicRARECHEM AL BE 0058m-phenoxy-benzoicaci3-phenoxy-benzoicaciPermethrin Impurity 1Permethrin Impurity 9Permethrin Impurity 133-PhenoxybenzoicAcid>
223-121-2MFCD00002498M-PHENOXYBENZOIC ACID FOR CIS-ISOMER3-Phenoxy-benzoic acid3-PBAc3-PhOC6H4COOHCHEMBL663Cambridge id 5155939
Datenbank-Bezeichner
- CAS
3739-38-6- PubChem CID
- 19539
- DTXSID
DTXSID1038321- ChEMBL
CHEMBL663- ChEBI
CHEBI:72631- UNII
- 69DC2655VH
- EC Number
- 223-121-2
- Nikkaji
- J60.232I
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,9
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 16
- Formalladung
- 0
- Komplexität
- 233
Experimentelle und physikochemische Eigenschaften
Pesticides
Pesticides -> Insecticides -> Pyrethroid insecticides -> Pyrethroid ester insecticides -> Transformation products
Pesticide -> transformation product
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Pesticide degradation product
LogP
3.91
3.6
Melting Point149 - 150 °C
Physical DescriptionSolid
Collision Cross Section
155.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1038321]
155.84 Ų [M-H]-
Physikochemische Eigenschaften
- Schmelzpunkt
- 147 · 147-149 °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
- DMSO (Slightly), Methanol (Slightly)
- pka
- 3.95 · 3.95(at 25℃)
- Aggregatzustand
- Solid
- Farbe
- White to Off-White
- Wasserlöslichkeit
- It is soluble in water.
- BRN
- 2105574 · 2105574
- InChI
- InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
- InChIKey
- NXTDJHZGHOFSQG-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(OC2=CC=CC=C2)=C1
- CAS Datenbank
- 3739 · 3739-38-6(CAS DataBase Reference)
- EPA chemische Informationen
- 3 · Benzoic acid, 3-phenoxy- (3739-38-6)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 73 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationHazard Traits - Developmental Toxicity; Endocrine Toxicity; Neurotoxicity; Other Toxicological Hazard Traits; Reproductive Toxicity
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Toxikologische Informationen
USGS Health-Based Screening Levels for Evaluating Water-Quality
3-Phenoxybenzoic acid
68873
Pesticide degradation product
Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP
Sicherheitsdaten
- wgk
- 3
- ridadr
- 3077
- hs_code
- 29189090
- RTECS-Nr.
- DH6293500
- risk_code
- 36/37/38
- Toxizität
- mouse,LD50,intraperitoneal,350mg/kg (350mg/kg),Journal of Agricultural and Food Chemistry. Vol. 25, Pg. 9, 1977.
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- 9
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites3-Phenoxybenozoic acid has known human metabolites that include 3-Phenoxybenzoic acid glucuronide and 3-Phenoxybenzoylglycine.
MeSH Pharmacological Classification
Specific effects of drugs and substances on metabolic pathways such as those occurring through the CYTOCHROME P-450 ENZYME SYSTEM. These include effects that often result in DRUG INTERACTIONS; FOOD-DRUG INTERACTIONS; and HERB-DRUG INTERACTIONS.
Cellular LocationsMembrane
Verwendung und Herstellung
Use Classification
Pesticides -> Insecticides -> Pyrethroid insecticides -> Pyrethroid ester insecticides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Transformation products
Anwendungen
Verwenden3-Phenoxybenzoic acid was used as standard in the determination of urinary residues of 3-phenoxybenzoic acid by GLC with electron-capture detection method. It was also used in the synthesis of poly(ether-ketones).
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
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Ergänzende Hinweise
DefinitionChEBI: A phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides.
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