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3,5-Dibromo-4-hydroxybenzoic Acid

CAT: 0572-TRC-D425615-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D425615-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3337-62-0
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
OC(=O)c1cc(Br)c(O)c(Br)c1
Molecular Formula
C7 H4 Br2 O3
Molecular Weight
295.91
InChI
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
Additionnal Information
IUPAC name: 3,5-dibromo-4-hydroxybenzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,5-Dibromo-4-hydroxybenzoic acid

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-).

CAS Number3337-62-0
PubChem CID76857
IUPAC Name3,5-dibromo-4-hydroxybenzoic acid
Molecular FormulaC7H4Br2O3
Molecular Weight295.91
XLogP3.3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity173
SMILES
C1=C(C=C(C(=C1Br)O)Br)C(=O)O
InChI
InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
InChIKey
PHWAJJWKNLWZGJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dibromo-4-hydroxybenzoic acid
CAS: 3337-62-0
CID: 76857
Formula: C7H4Br2O3
MW: 295.91
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight295.91
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass295.85067
Monoisotopic Mass293.85272
Topological Polar Surface Area57.5 Ų
Heavy Atom Count12
Formal Charge0
Complexity173
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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