Grundinformationen
- CAS
3337-62-0- Standard-SMILES
O=C(O)c1cc(Br)c(O)c(Br)c1- InChIKey
PHWAJJWKNLWZGJ-UHFFFAOYSA-N- Summenformel
- C7H4Br2O3
- Durchschnittliche Molmasse
- 295,91 g/mol
- Monoisotopische Masse
- 293,85272
Überblick
3,5-dibromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring. It has a role as a marine xenobiotic metabolite. It is a monohydroxybenzoic acid and a dibromobenzene. It is functionally related to a 2,6-dibromophenol and a benzoic acid. It is a conjugate acid of a 3,5-dibromo-4-hydroxybenzoate and a 3,5-dibromo-4-oxidobenzoate(2-).
Namen und Bezeichner
- Bevorzugter Name
- 3,5-Dibromo-4-hydroxybenzoic acid
- IUPAC
- 3,5-dibromo-4-hydroxybenzoic acid
- Lokaler Name
- 3,5-Dibrom-4-hydroxybenzoesure
- Englischer Name
- 3,5-Dibromo-4-hydroxybenzoic acid
- Summenformel
- C7H4Br2O3
- Molmasse
- 295.91
Namen und Synonyme
3,5-Dibromo-4-hydroxybenzoic acid3337-62-0Bromoxynylbenzoic acidBenzoic acid, 3,5-dibromo-4-hydroxy-DiBrHBzBromoxynilbenzoic acidDTXSID4041656UNII-95Z5A9EPEI95Z5A9EPEICHEBI:1395BROMOXYNIL ACIDEINECS 222-075-0
Weitere Namen anzeigen
TIMTEC-BB SBB006717RARECHEM AL BO 00093,5-Dibromo-4-hydroxLABOTEST-BB LT00453976Benzbromarone Impurity 54-Carboxy-2,6-dibromophenol3,5-dibromo-4-hydroxybenzoate3,5-Dibromo 4-OH benzoic acid
NSC 21184NSC-211843,5-dibromo-p-salicylic acidDTXCID20216563,5-Dibrom-4-hydroxy-benzoesaeureacide dibromo-3,5 hydroxy-4-benzoiqueBromoxynylbenzoateRefChem:91431
Datenbank-Bezeichner
- CAS
3337-62-0- PubChem CID
- 76857
- DTXSID
DTXSID4041656
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,3
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 12
- Formalladung
- 0
- Komplexität
- 173
Experimentelle und physikochemische Eigenschaften
Pesticides
Pesticides -> Herbicides -> Uracil herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section136.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4041656]
Physikochemische Eigenschaften
- Schmelzpunkt
- 271 · 271-274 °C
- Siedepunkt
- 342 · 342.0±42.0 °C(Predicted)
- Dichte
- 2.0591 · 2.0591 (rough estimate)
- Brechungsindex
- 1.4947 · 1.4947 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- DMSO (Sparingly), Methanol (Slightly)
- Aggregatzustand
- Solid
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationREACH registered substance: 3,5-dibromo-4-hydroxybenzoic acid (EC: 222-075-0)
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 29163900
- risk_code
- 36/37/38
- hazard_code
- Xi,C
- safety_code
- 24/25-37/39-26
- hazard_class
- IRRITANT
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Pesticides -> Herbicides -> Uracil herbicides -> Transformation products
Environmental transformation -> Pesticide transformation products (metabolite, successor)
General Manufacturing InformationBenzoic acid, 3,5-dibromo-4-hydroxy-: INACTIVE
Anwendungen
Verwenden3,5-Dibromo-4-hydroxybenzoic Acid is an intermediate used to prepare benzbromarone (B185200) which is a uricosuric agent used in the treatment of gout and hyperuricemia.
Vor- und nachgelagerte Produkte
Nachgelagerte Produkte
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