3,5-Dibromo-4-hydroxybenzoic acid
Basic information
- CAS
3337-62-0- Standard SMILES
O=C(O)c1cc(Br)c(O)c(Br)c1- InChIKey
PHWAJJWKNLWZGJ-UHFFFAOYSA-N- Molecular formula
- C7H4Br2O3
- Average molar mass
- 295.91 g/mol
- Monoisotopic mass
- 293.85272
Overview
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-).
Names & identifiers
- Preferred name
- 3,5-Dibromo-4-hydroxybenzoic acid
- IUPAC
- 3,5-dibromo-4-hydroxybenzoic acid
- English name
- 3,5-Dibromo-4-hydroxybenzoic acid
- Molecular formula
- C7H4Br2O3
- Molecular weight
- 295.91
Names & synonyms
3,5-Dibromo-4-hydroxybenzoic acid3337-62-0Bromoxynylbenzoic acidBenzoic acid, 3,5-dibromo-4-hydroxy-DiBrHBzBromoxynilbenzoic acidDTXSID4041656UNII-95Z5A9EPEI95Z5A9EPEICHEBI:1395BROMOXYNIL ACIDEINECS 222-075-0
Show more names
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
Database identifiers
- CAS
3337-62-0- PubChem CID
- 76857
- DTXSID
DTXSID4041656- ChEMBL
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
Experimental & physicochemical properties
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]
Physicochemical properties
- Melting point
- 271 · 271-274 °C
- Boiling point
- 342 · 342.0±42.0 °C(Predicted)
- Density
- 2.0591 · 2.0591 (rough estimate)
- refractive index
- 1.4947 · 1.4947 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Sparingly), Methanol (Slightly)
- form
- Solid
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
Regulatory InformationREACH registered substance: 3,5-dibromo-4-hydroxybenzoic acid (EC: 222-075-0)
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,C
- safety_code
- 24/25-37/39-26
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Uses & manufacturing
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
Applications
Uses3,5-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.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: A monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring.
Suppliers
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Related reactions
4 records
Compound notes
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