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3-Bromo-4-hydroxybenzoic acid

CAT: 0926-FB70056Size: 50 gDry Ice: NoHazardous: No
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CAT#:0926-FB70056Size:50 g
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CAS Number
14348-41-5
MDL Number
MFCD00017547
Smiles
C1=CC (=C (C=C1C (=O) O) Br) O
Molecular Formula
C7H5BrO3
Molecular Weight
217.02 g/mol
Controlled
No

Chemical Information

3-Bromo-4-hydroxybenzoic acid

3-bromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as a bacterial xenobiotic metabolite and an algal metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate.

CAS Number14348-41-5
PubChem CID84368
IUPAC Name3-bromo-4-hydroxybenzoic acid
Molecular FormulaC7H5BrO3
Molecular Weight217.02
XLogP2.1
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity160
SMILES
C1=CC(=C(C=C1C(=O)O)Br)O
InChI
InChI=1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
InChIKey
XMEQDAIDOBVHEK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-4-hydroxybenzoic acid
CAS: 14348-41-5
CID: 84368
Formula: C7H5BrO3
MW: 217.02
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight217.02
XLogP32.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass215.94221
Monoisotopic Mass215.94221
Topological Polar Surface Area57.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity160
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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